3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C27H30ClFN4O2 — CID 11752339

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIInChI=1S/C27H30ClFN4O2/c28-24-14-21(4-5-25(24)29)31-26(35)33(11-10-32-9-7-23(34)17-32)22-6-8-27(15-20(27)13-22)19-3-1-2-18(12-19)16-30/h1-5,12,14,20,22-23,34H,6-11,13,15,17H2,(H,31,35)/t20?,22-,23-,27-/m1/s1
InChIKeyKJGRXEJUJKUECU-UEELXVCBSA-N
MW497.01 g/mol
LogP4.76
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 11752339) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
PubChem CID11752339
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIInChI=1S/C27H30ClFN4O2/c28-24-14-21(4-5-25(24)29)31-26(35)33(11-10-32-9-7-23(34)17-32)22-6-8-27(15-20(27)13-22)19-3-1-2-18(12-19)16-30/h1-5,12,14,20,22-23,34H,6-11,13,15,17H2,(H,31,35)/t20?,22-,23-,27-/m1/s1
InChIKeyKJGRXEJUJKUECU-UEELXVCBSA-N
XLogP4.76
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 11752339) is 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The InChIKey is KJGRXEJUJKUECU-UEELXVCBSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c28-24-14-21(4-5-25(24)29)31-26(35)33(11-10-32-9-7-23(34)17-32)22-6-8-27(15-20(27)13-22)19-3-1-2-18(12-19)16-30/h1-5,12,14,20,22-23,34H,6-11,13,15,17H2,(H,31,35)/t20?,22-,23-,27-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 497.01 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 11752339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).