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

C28H32ClFN4O2 — CID 142251173

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

3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea (PubChem CID 142251173) has the molecular formula C28H32ClFN4O2 and a molecular weight of 511.04 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea
• PubChem CID: 142251173
• Molecular Formula: C28H32ClFN4O2
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.22
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea
• SMILES: COC1CCN(CCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)C1
• InChI: InChI=1S/C28H32ClFN4O2/c1-36-24-8-10-33(18-24)11-12-34(27(35)32-22-5-6-26(30)25(29)15-22)23-7-9-28(16-21(28)14-23)20-4-2-3-19(13-20)17-31/h2-6,13,15,21,23-24H,7-12,14,16,18H2,1H3,(H,32,35)/t21?,23?,24?,28-/m1/s1
• InChIKey: RFCNPFWNEWSTQS-KFBLFTCOSA-N
• XLogP: 5.42
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.42
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-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea?

The IUPAC name of 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) is 3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea is COC1CCN(CCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)C1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea?

The InChIKey is RFCNPFWNEWSTQS-KFBLFTCOSA-N. The full InChI is InChI=1S/C28H32ClFN4O2/c1-36-24-8-10-33(18-24)11-12-34(27(35)32-22-5-6-26(30)25(29)15-22)23-7-9-28(16-21(28)14-23)20-4-2-3-19(13-20)17-31/h2-6,13,15,21,23-24H,7-12,14,16,18H2,1H3,(H,32,35)/t21?,23?,24?,28-/m1/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea has a molecular weight of 511.04 g/mol, XLogP of 5.42, 7 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-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea is sourced from PubChem (CID 142251173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).