1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea

C28H32F2N4O — CID 59681292

About 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea

1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea (PubChem CID 59681292) has the molecular formula C28H32F2N4O and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea
• PubChem CID: 59681292
• Molecular Formula: C28H32F2N4O
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.25
• IUPAC Name: 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea
• SMILES: N#Cc1cccc([C@]23CC[C@@H](N(CCCN4CC[C@H](F)C4)C(=O)Nc4cccc(F)c4)CC2C3)c1
• InChI: InChI=1S/C28H32F2N4O/c29-23-6-2-7-25(16-23)32-27(35)34(12-3-11-33-13-9-24(30)19-33)26-8-10-28(17-22(28)15-26)21-5-1-4-20(14-21)18-31/h1-2,4-7,14,16,22,24,26H,3,8-13,15,17,19H2,(H,32,35)/t22?,24-,26+,28+/m0/s1
• InChIKey: JZEXDEKWLNSBNN-KKGWTGTESA-N
• XLogP: 5.48
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea?

The IUPAC name of 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea (CID 59681292) is 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea.

What is the SMILES notation for 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea?

The canonical SMILES for 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea is N#Cc1cccc([C@]23CC[C@@H](N(CCCN4CC[C@H](F)C4)C(=O)Nc4cccc(F)c4)CC2C3)c1.

What is the InChIKey of 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea?

The InChIKey is JZEXDEKWLNSBNN-KKGWTGTESA-N. The full InChI is InChI=1S/C28H32F2N4O/c29-23-6-2-7-25(16-23)32-27(35)34(12-3-11-33-13-9-24(30)19-33)26-8-10-28(17-22(28)15-26)21-5-1-4-20(14-21)18-31/h1-2,4-7,14,16,22,24,26H,3,8-13,15,17,19H2,(H,32,35)/t22?,24-,26+,28+/m0/s1.

What are the key properties of 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea?

1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea has a molecular weight of 478.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea is sourced from PubChem (CID 59681292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).