Runcaciguat
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
Molecular Identity
Runcaciguat
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
PubChem CID: 134440946
2D Structure
Properties
C23H22Cl2F3NO3
Molecular Formula
488.30
Molecular Weight
g/mol
487.0929
Exact Mass
Da
6.6
XLogP
Above Lipinski threshold
66.4
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
665
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(C1=CC=C(C=C1)Cl)C(=O)NC2=C(C=CC(=C2)C(CC(=O)O)C3CC3)Cl)C(F)(F)FIsomeric SMILES
SMILES: C[C@H]([C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=C(C=CC(=C2)[C@@H](CC(=O)O)C3CC3)Cl)C(F)(F)FSynonyms(20)
Runcaciguat1402936-61-15EZ01YDT5SBenzenepropanoic acid, 4-chloro-3-(((2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methyl-1-oxobutyl)amino)-beta-cyclopropyl-, (betaS)-BAY 1101042runcaciguatumRefChem:180319(3S)-3-(4-CHLORO-3-(((2S,3R)-2-(4-CHLOROPHENYL-4,4,4-TRIFLUORO-3-METHYLBUTANOYL)AMINO)PHENYL)-3-CYCLOPROPYLPROPANOIC ACIDRuncaciguat [INN]UNII-5EZ01YDT5SSCHEMBL20075857GTPL12359BAY1101042(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acidAC-37098
Data from PubChem (NCBI)
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