3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea

C28H32BrN5O2 — CID 59681162

About 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea

3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea (PubChem CID 59681162) has the molecular formula C28H32BrN5O2 and a molecular weight of 550.50 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea
• PubChem CID: 59681162
• Molecular Formula: C28H32BrN5O2
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.17
• IUPAC Name: 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea
• SMILES: N#Cc1cccc([C@]23CC[C@@H](N(CCN4C[C@@H]5C[C@@H]5[C@H]4CO)C(=O)Nc4cncc(Br)c4)CC2C3)c1
• InChI: InChI=1S/C28H32BrN5O2/c29-22-11-23(15-31-14-22)32-27(36)34(7-6-33-16-19-9-25(19)26(33)17-35)24-4-5-28(12-21(28)10-24)20-3-1-2-18(8-20)13-30/h1-3,8,11,14-15,19,21,24-26,35H,4-7,9-10,12,16-17H2,(H,32,36)/t19-,21?,24+,25-,26+,28+/m0/s1
• InChIKey: PVBVHBVGGHASRE-QOUDLMQNSA-N
• XLogP: 4.37
• TPSA: 92.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea?

The IUPAC name of 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea (CID 59681162) is 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea.

What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea?

The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea is N#Cc1cccc([C@]23CC[C@@H](N(CCN4C[C@@H]5C[C@@H]5[C@H]4CO)C(=O)Nc4cncc(Br)c4)CC2C3)c1.

What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea?

The InChIKey is PVBVHBVGGHASRE-QOUDLMQNSA-N. The full InChI is InChI=1S/C28H32BrN5O2/c29-22-11-23(15-31-14-22)32-27(36)34(7-6-33-16-19-9-25(19)26(33)17-35)24-4-5-28(12-21(28)10-24)20-3-1-2-18(8-20)13-30/h1-3,8,11,14-15,19,21,24-26,35H,4-7,9-10,12,16-17H2,(H,32,36)/t19-,21?,24+,25-,26+,28+/m0/s1.

What are the key properties of 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea?

3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea has a molecular weight of 550.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-3-pyridinyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]urea is sourced from PubChem (CID 59681162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).