4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile

C33H25FN4O — CID 168961219

About 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile

4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile (PubChem CID 168961219) has the molecular formula C33H25FN4O and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile
• PubChem CID: 168961219
• Molecular Formula: C33H25FN4O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile
• SMILES: Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccc(C#N)cc3)C[C@@H]1[C@H]2c1ccccc1
• InChI: InChI=1S/C33H25FN4O/c1-21-15-30-25(18-36-38(30)27-13-11-26(34)12-14-27)16-28(21)33-20-37(32(39)24-9-7-22(17-35)8-10-24)19-29(33)31(33)23-5-3-2-4-6-23/h2-16,18,29,31H,19-20H2,1H3/t29-,31-,33+/m1/s1
• InChIKey: OAZIODLWALCKST-MQCKJSQQSA-N
• XLogP: 6.15
• TPSA: 61.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?

The IUPAC name of 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile (CID 168961219) is 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile.

What is the SMILES notation for 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?

The canonical SMILES for 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccc(C#N)cc3)C[C@@H]1[C@H]2c1ccccc1.

What is the InChIKey of 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?

The InChIKey is OAZIODLWALCKST-MQCKJSQQSA-N. The full InChI is InChI=1S/C33H25FN4O/c1-21-15-30-25(18-36-38(30)27-13-11-26(34)12-14-27)16-28(21)33-20-37(32(39)24-9-7-22(17-35)8-10-24)19-29(33)31(33)23-5-3-2-4-6-23/h2-16,18,29,31H,19-20H2,1H3/t29-,31-,33+/m1/s1.

What are the key properties of 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?

4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile has a molecular weight of 512.59 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile is sourced from PubChem (CID 168961219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).