4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C32H29N7O — CID 165411376

About 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165411376) has the molecular formula C32H29N7O and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165411376
• Molecular Formula: C32H29N7O
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CN4CC5CC5C4)cc3C2=O)c1
• InChI: InChI=1S/C32H29N7O/c1-37-18-34-36-31(37)28-8-19(13-33)3-7-26(28)23-11-29(21-5-6-21)35-30(12-23)39-17-22-4-2-20(9-27(22)32(39)40)14-38-15-24-10-25(24)16-38/h2-4,7-9,11-12,18,21,24-25H,5-6,10,14-17H2,1H3
• InChIKey: SLACEDDPLQIMBK-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 90.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165411376) is 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CN4CC5CC5C4)cc3C2=O)c1.

What is the InChIKey of 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is SLACEDDPLQIMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O/c1-37-18-34-36-31(37)28-8-19(13-33)3-7-26(28)23-11-29(21-5-6-21)35-30(12-23)39-17-22-4-2-20(9-27(22)32(39)40)14-38-15-24-10-25(24)16-38/h2-4,7-9,11-12,18,21,24-25H,5-6,10,14-17H2,1H3.

What are the key properties of 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 527.63 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165411376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).