Rodatristat Ethyl
ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
Molecular Identity
Rodatristat Ethyl
ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID: 92045025
2D Structure
Properties
C29H31ClF3N5O3
Molecular Formula
590.00
Molecular Weight
g/mol
589.2068
Exact Mass
Da
6.1
XLogP
Above Lipinski threshold
103
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
11
H-Bond Acceptors
871
Complexity
SMILES
Canonical SMILES
SMILES: CCOC(=O)C1CC2(CCN(CC2)C3=CC(=NC(=N3)N)OC(C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1Isomeric SMILES
SMILES: CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1Synonyms(20)
Rodatristat ethyl1673571-51-1KAR5585KAR-5585507FY6OL372,8-Diazaspiro(4.5)decane-3-carboxylic acid, 8-(2-amino-6-((1R)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, ethyl ester, (3S)-ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylateEthyl (3S)-8-(2-amino-6-((1R)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro(4.5)decane-3-carboxylateethyl (3S)-8-(2-amino-6-((1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro(4.5)decane-3-carboxylateRefChem:179761Rodatristat ethyl [USAN]Rodatristat ethyl (USAN)Ethyl (S)-8-(2-amino-6-((R)-1-(5-chloro-[1,1'-biphenyl]-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylateRodatristat-EthylUNII-507FY6OL37
Data from PubChem (NCBI)
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