2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide

C30H37ClFN3O2 — CID 142251103

IUPAC2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide
SMILESCC(=O)Nc1cccc(C23CC[C@@H](CC(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIInChI=1S/C30H37ClFN3O2/c1-20(36)33-25-6-4-5-23(17-25)30-11-9-21(16-24(30)19-30)15-22(10-14-35-12-2-3-13-35)29(37)34-26-7-8-28(32)27(31)18-26/h4-8,17-18,21-22,24H,2-3,9-16,19H2,1H3,(H,33,36)(H,34,37)/t21-,22?,24?,30?/m0/s1
InChIKeyQHOADEPMQSCJMO-AYOPCTJDSA-N
MW526.10 g/mol
LogP6.63
Rot. Bonds9

About 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide

2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide (PubChem CID 142251103) has the molecular formula C30H37ClFN3O2 and a molecular weight of 526.10 g/mol. Its IUPAC name is 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide
PubChem CID142251103
Molecular FormulaC30H37ClFN3O2
Molecular Weight526.10 g/mol
Exact Mass525.26
IUPAC Name2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide
SMILESCC(=O)Nc1cccc(C23CC[C@@H](CC(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIInChI=1S/C30H37ClFN3O2/c1-20(36)33-25-6-4-5-23(17-25)30-11-9-21(16-24(30)19-30)15-22(10-14-35-12-2-3-13-35)29(37)34-26-7-8-28(32)27(31)18-26/h4-8,17-18,21-22,24H,2-3,9-16,19H2,1H3,(H,33,36)(H,34,37)/t21-,22?,24?,30?/m0/s1
InChIKeyQHOADEPMQSCJMO-AYOPCTJDSA-N
XLogP6.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide
CID 59681180
CID 59681144
CID 59681144
1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 89246695
3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea
CID 142251173
N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide
CID 91462007
3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea
CID 52941272
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-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]urea
CID 152854951
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(1-hydroxypropylamino)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 142251235
1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 89246805
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide (CID 142251103) is 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide is CC(=O)Nc1cccc(C23CC[C@@H](CC(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1.
What is the InChIKey of 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide?
The InChIKey is QHOADEPMQSCJMO-AYOPCTJDSA-N. The full InChI is InChI=1S/C30H37ClFN3O2/c1-20(36)33-25-6-4-5-23(17-25)30-11-9-21(16-24(30)19-30)15-22(10-14-35-12-2-3-13-35)29(37)34-26-7-8-28(32)27(31)18-26/h4-8,17-18,21-22,24H,2-3,9-16,19H2,1H3,(H,33,36)(H,34,37)/t21-,22?,24?,30?/m0/s1.
What are the key properties of 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide?
2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide has a molecular weight of 526.10 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 142251103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).