3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C26H28ClFN4O2 — CID 10238912

About 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 10238912) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• PubChem CID: 10238912
• Molecular Formula: C26H28ClFN4O2
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.19
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• SMILES: N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
• InChI: InChI=1S/C26H28ClFN4O2/c27-22-13-19(4-5-23(22)28)30-25(34)32(11-10-31-9-7-20(33)16-31)24-6-8-26(14-21(24)26)18-3-1-2-17(12-18)15-29/h1-5,12-13,20-21,24,33H,6-11,14,16H2,(H,30,34)/t20-,21-,24-,26-/m1/s1
• InChIKey: OSEWYJWQLIPRDD-LXRCUPKFSA-N
• XLogP: 4.37
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 10238912) is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The InChIKey is OSEWYJWQLIPRDD-LXRCUPKFSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c27-22-13-19(4-5-23(22)28)30-25(34)32(11-10-31-9-7-20(33)16-31)24-6-8-26(14-21(24)26)18-3-1-2-17(12-18)15-29/h1-5,12-13,20-21,24,33H,6-11,14,16H2,(H,30,34)/t20-,21-,24-,26-/m1/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 482.99 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 10238912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).