1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea

C28H32F2N4O2 — CID 59681151

About 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea

1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea (PubChem CID 59681151) has the molecular formula C28H32F2N4O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
• PubChem CID: 59681151
• Molecular Formula: C28H32F2N4O2
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
• SMILES: N#Cc1cccc([C@@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1
• InChI: InChI=1S/C28H32F2N4O2/c29-25-6-5-22(15-26(25)30)32-27(36)34(11-2-10-33-12-8-24(35)18-33)23-7-9-28(16-21(28)14-23)20-4-1-3-19(13-20)17-31/h1,3-6,13,15,21,23-24,35H,2,7-12,14,16,18H2,(H,32,36)/t21?,23-,24-,28+/m1/s1
• InChIKey: VNYRPLDPSRQJQF-IGKCJAFLSA-N
• XLogP: 4.64
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea?

The IUPAC name of 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea (CID 59681151) is 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea.

What is the SMILES notation for 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea?

The canonical SMILES for 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea is N#Cc1cccc([C@@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1.

What is the InChIKey of 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea?

The InChIKey is VNYRPLDPSRQJQF-IGKCJAFLSA-N. The full InChI is InChI=1S/C28H32F2N4O2/c29-25-6-5-22(15-26(25)30)32-27(36)34(11-2-10-33-12-8-24(35)18-33)23-7-9-28(16-21(28)14-23)20-4-1-3-19(13-20)17-31/h1,3-6,13,15,21,23-24,35H,2,7-12,14,16,18H2,(H,32,36)/t21?,23-,24-,28+/m1/s1.

What are the key properties of 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea?

1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea has a molecular weight of 494.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea is sourced from PubChem (CID 59681151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).