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

C27H31ClFN5O — CID 59681327

About 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

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 (PubChem CID 59681327) has the molecular formula C27H31ClFN5O and a molecular weight of 496.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59681327
• Molecular Formula: C27H31ClFN5O
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.22
• IUPAC Name: 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
• SMILES: N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCC(N)C4)C(=O)Nc4ccc(Cl)c(F)c4)CC2C3)c1
• InChI: InChI=1S/C27H31ClFN5O/c28-24-5-4-22(14-25(24)29)32-26(35)34(11-10-33-9-7-21(31)17-33)23-6-8-27(15-20(27)13-23)19-3-1-2-18(12-19)16-30/h1-5,12,14,20-21,23H,6-11,13,15,17,31H2,(H,32,35)/t20?,21?,23-,27-/m1/s1
• InChIKey: SJFQEVKXOSXXDI-FXNVODFLSA-N
• XLogP: 4.73
• TPSA: 85.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCC(N)C4)C(=O)Nc4ccc(Cl)c(F)c4)CC2C3)c1.

What is the InChIKey of 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?

The InChIKey is SJFQEVKXOSXXDI-FXNVODFLSA-N. The full InChI is InChI=1S/C27H31ClFN5O/c28-24-5-4-22(14-25(24)29)32-26(35)34(11-10-33-9-7-21(31)17-33)23-6-8-27(15-20(27)13-23)19-3-1-2-18(12-19)16-30/h1-5,12,14,20-21,23H,6-11,13,15,17,31H2,(H,32,35)/t20?,21?,23-,27-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 496.03 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59681327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).