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

C29H34ClFN4O2 — CID 152854951

About 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

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 (PubChem CID 152854951) has the molecular formula C29H34ClFN4O2 and a molecular weight of 525.07 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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 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
• PubChem CID: 152854951
• Molecular Formula: C29H34ClFN4O2
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.24
• IUPAC Name: 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
• SMILES: COC[C@@H]1CCCN1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
• InChI: InChI=1S/C29H34ClFN4O2/c1-37-19-25-6-3-11-34(25)12-13-35(28(36)33-23-7-8-27(31)26(30)16-23)24-9-10-29(17-22(29)15-24)21-5-2-4-20(14-21)18-32/h2,4-5,7-8,14,16,22,24-25H,3,6,9-13,15,17,19H2,1H3,(H,33,36)/t22?,24-,25+,29-/m1/s1
• InChIKey: TWEZZNNTBPHGPC-DQCOJUQLSA-N
• XLogP: 5.81
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(2S)-2-(methoxymethyl)pyrrolidin-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]urea (CID 152854951) is 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.

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-[(2S)-2-(methoxymethyl)pyrrolidin-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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]urea is COC[C@@H]1CCCN1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1.

What is the InChIKey of 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?

The InChIKey is TWEZZNNTBPHGPC-DQCOJUQLSA-N. The full InChI is InChI=1S/C29H34ClFN4O2/c1-37-19-25-6-3-11-34(25)12-13-35(28(36)33-23-7-8-27(31)26(30)16-23)24-9-10-29(17-22(29)15-24)21-5-2-4-20(14-21)18-32/h2,4-5,7-8,14,16,22,24-25H,3,6,9-13,15,17,19H2,1H3,(H,33,36)/t22?,24-,25+,29-/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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]urea?

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 has a molecular weight of 525.07 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 152854951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).