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

C28H33FN4O2 — CID 59681145

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

1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]urea (PubChem CID 59681145) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]propyl]urea
• PubChem CID: 59681145
• Molecular Formula: C28H33FN4O2
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.26
• IUPAC Name: 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]urea
• SMILES: N#Cc1cccc([C@]23CC[C@@H](N(CCCN4CC[C@H](O)C4)C(=O)Nc4cccc(F)c4)CC2C3)c1
• InChI: InChI=1S/C28H33FN4O2/c29-23-6-2-7-24(16-23)31-27(35)33(12-3-11-32-13-9-26(34)19-32)25-8-10-28(17-22(28)15-25)21-5-1-4-20(14-21)18-30/h1-2,4-7,14,16,22,25-26,34H,3,8-13,15,17,19H2,(H,31,35)/t22?,25-,26+,28-/m1/s1
• InChIKey: PZASAQDKYGQJTL-YHKASYHGSA-N
• XLogP: 4.50
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]propyl]urea (CID 59681145) is 1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]propyl]urea is N#Cc1cccc([C@]23CC[C@@H](N(CCCN4CC[C@H](O)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-hydroxypyrrolidin-1-yl]propyl]urea?

The InChIKey is PZASAQDKYGQJTL-YHKASYHGSA-N. The full InChI is InChI=1S/C28H33FN4O2/c29-23-6-2-7-24(16-23)31-27(35)33(12-3-11-32-13-9-26(34)19-32)25-8-10-28(17-22(28)15-25)21-5-1-4-20(14-21)18-30/h1-2,4-7,14,16,22,25-26,34H,3,8-13,15,17,19H2,(H,31,35)/t22?,25-,26+,28-/m1/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-hydroxypyrrolidin-1-yl]propyl]urea?

1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]urea has a molecular weight of 476.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-hydroxypyrrolidin-1-yl]propyl]urea is sourced from PubChem (CID 59681145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).