4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C33H33N7O — CID 165410839

About 4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410839) has the molecular formula C33H33N7O and a molecular weight of 543.68 g/mol. Its IUPAC name is 4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-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-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410839
• Molecular Formula: C33H33N7O
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.27
• IUPAC Name: 4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: C[C@H](NCC1CCC1)c1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2
• InChI: InChI=1S/C33H33N7O/c1-20(35-17-21-4-3-5-21)24-9-10-25-18-40(33(41)28(25)13-24)31-15-26(14-30(37-31)23-7-8-23)27-11-6-22(16-34)12-29(27)32-38-36-19-39(32)2/h6,9-15,19-21,23,35H,3-5,7-8,17-18H2,1-2H3/t20-/m0/s1
• InChIKey: BZHQXAWPYHTQJT-FQEVSTJZSA-N
• XLogP: 5.90
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-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-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410839) is 4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-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-[(1S)-1-(cyclobutylmethylamino)ethyl]-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-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is C[C@H](NCC1CCC1)c1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2.

What is the InChIKey of 4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is BZHQXAWPYHTQJT-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H33N7O/c1-20(35-17-21-4-3-5-21)24-9-10-25-18-40(33(41)28(25)13-24)31-15-26(14-30(37-31)23-7-8-23)27-11-6-22(16-34)12-29(27)32-38-36-19-39(32)2/h6,9-15,19-21,23,35H,3-5,7-8,17-18H2,1-2H3/t20-/m0/s1.

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

4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-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 543.68 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-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 165410839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).