(2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

C31H33F4N3O — CID 162578878

IUPAC(2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
SMILESN#Cc1cccc([C@]23CC[C@@H]([C@@H]4C(CCCN5CCC(F)(F)C5)C4C(=O)Nc4cc(F)cc(F)c4)CC2C3)c1
InChIInChI=1S/C31H33F4N3O/c32-23-13-24(33)15-25(14-23)37-29(39)28-26(5-2-9-38-10-8-31(34,35)18-38)27(28)20-6-7-30(16-22(30)12-20)21-4-1-3-19(11-21)17-36/h1,3-4,11,13-15,20,22,26-28H,2,5-10,12,16,18H2,(H,37,39)/t20-,22?,26?,27-,28?,30-/m1/s1
InChIKeyCWHKIXSOQWSPOU-TUHAHVOMSA-N
MW539.62 g/mol
LogP6.52
Rot. Bonds8

About (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

(2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 162578878) has the molecular formula C31H33F4N3O and a molecular weight of 539.62 g/mol. Its IUPAC name is (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
PubChem CID162578878
Molecular FormulaC31H33F4N3O
Molecular Weight539.62 g/mol
Exact Mass539.26
IUPAC Name(2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
SMILESN#Cc1cccc([C@]23CC[C@@H]([C@@H]4C(CCCN5CCC(F)(F)C5)C4C(=O)Nc4cc(F)cc(F)c4)CC2C3)c1
InChIInChI=1S/C31H33F4N3O/c32-23-13-24(33)15-25(14-23)37-29(39)28-26(5-2-9-38-10-8-31(34,35)18-38)27(28)20-6-7-30(16-22(30)12-20)21-4-1-3-19(11-21)17-36/h1,3-4,11,13-15,20,22,26-28H,2,5-10,12,16,18H2,(H,37,39)/t20-,22?,26?,27-,28?,30-/m1/s1
InChIKeyCWHKIXSOQWSPOU-TUHAHVOMSA-N
XLogP6.52
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59681155
1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]urea
CID 59681145
1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea
CID 59681292
2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide
CID 142251249
1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
CID 59681151
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
(1S,2R,4R,5S)-N-(3-cyanophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98787879
1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 163428283
acetaldehyde;N-(1-butylpyrrolidin-3-yl)acetamide;3,4-difluoro-N-methylaniline;3-[(1S)-4-propan-2-yl-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 142251295
1-[2-(3-aminopyrrolidin-1-yl)ethyl]-3-(4-chloro-3-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]urea
CID 59681327
3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 69139218
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3-(3-methoxyphenyl)urea
CID 75970105

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide (CID 162578878) is (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide is N#Cc1cccc([C@]23CC[C@@H]([C@@H]4C(CCCN5CCC(F)(F)C5)C4C(=O)Nc4cc(F)cc(F)c4)CC2C3)c1.
What is the InChIKey of (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is CWHKIXSOQWSPOU-TUHAHVOMSA-N. The full InChI is InChI=1S/C31H33F4N3O/c32-23-13-24(33)15-25(14-23)37-29(39)28-26(5-2-9-38-10-8-31(34,35)18-38)27(28)20-6-7-30(16-22(30)12-20)21-4-1-3-19(11-21)17-36/h1,3-4,11,13-15,20,22,26-28H,2,5-10,12,16,18H2,(H,37,39)/t20-,22?,26?,27-,28?,30-/m1/s1.
What are the key properties of (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
(2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,5-difluorophenyl)-3-[3-(3,3-difluoropyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162578878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).