[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid

C35H37ClF3N9O4 — CID 174231692

IUPAC[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2F)N=C(NC(=O)O)N([C@@H](CCCC(=O)NC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C35H37ClF3N9O4/c1-34(2,3)17-35(24-11-7-19(14-26(24)37)21-15-42-47(16-21)31(38)39)30(50)48(32(45-35)44-33(51)52)27(5-4-6-28(49)43-22-9-10-22)20-8-12-25(36)23(13-20)29-40-18-41-46-29/h7-8,11-16,18,22,27,31H,4-6,9-10,17H2,1-3H3,(H,43,49)(H,44,45)(H,51,52)(H,40,41,46)/t27-,35+/m0/s1
InChIKeyONZLBLPCQVUXKL-JCVFDAPQSA-N
MW740.19 g/mol
LogP6.81
Rot. Bonds12

About [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid

[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid (PubChem CID 174231692) has the molecular formula C35H37ClF3N9O4 and a molecular weight of 740.19 g/mol. Its IUPAC name is [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
PubChem CID174231692
Molecular FormulaC35H37ClF3N9O4
Molecular Weight740.19 g/mol
Exact Mass739.26
IUPAC Name[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2F)N=C(NC(=O)O)N([C@@H](CCCC(=O)NC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C35H37ClF3N9O4/c1-34(2,3)17-35(24-11-7-19(14-26(24)37)21-15-42-47(16-21)31(38)39)30(50)48(32(45-35)44-33(51)52)27(5-4-6-28(49)43-22-9-10-22)20-8-12-25(36)23(13-20)29-40-18-41-46-29/h7-8,11-16,18,22,27,31H,4-6,9-10,17H2,1-3H3,(H,43,49)(H,44,45)(H,51,52)(H,40,41,46)/t27-,35+/m0/s1
InChIKeyONZLBLPCQVUXKL-JCVFDAPQSA-N
XLogP6.81
TPSA170.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.19
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The IUPAC name of [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid (CID 174231692) is [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid.
What is the SMILES notation for [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The canonical SMILES for [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2F)N=C(NC(=O)O)N([C@@H](CCCC(=O)NC2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.
What is the InChIKey of [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The InChIKey is ONZLBLPCQVUXKL-JCVFDAPQSA-N. The full InChI is InChI=1S/C35H37ClF3N9O4/c1-34(2,3)17-35(24-11-7-19(14-26(24)37)21-15-42-47(16-21)31(38)39)30(50)48(32(45-35)44-33(51)52)27(5-4-6-28(49)43-22-9-10-22)20-8-12-25(36)23(13-20)29-40-18-41-46-29/h7-8,11-16,18,22,27,31H,4-6,9-10,17H2,1-3H3,(H,43,49)(H,44,45)(H,51,52)(H,40,41,46)/t27-,35+/m0/s1.
What are the key properties of [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid has a molecular weight of 740.19 g/mol, XLogP of 6.81, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid is sourced from PubChem (CID 174231692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).