4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C32H32FN7O2 — CID 174188873

About 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 174188873) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 174188873
• Molecular Formula: C32H32FN7O2
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.26
• IUPAC Name: 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: COC(C)C(C)NCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2
• InChI: InChI=1S/C32H32FN7O2/c1-18(19(2)42-4)35-15-21-10-26-27(28(33)11-21)16-40(32(26)41)30-13-23(12-29(37-30)22-6-7-22)24-8-5-20(14-34)9-25(24)31-38-36-17-39(31)3/h5,8-13,17-19,22,35H,6-7,15-16H2,1-4H3
• InChIKey: UFKLRFAXMRDSJQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 174188873) is 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is COC(C)C(C)NCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2.

What is the InChIKey of 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is UFKLRFAXMRDSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-18(19(2)42-4)35-15-21-10-26-27(28(33)11-21)16-40(32(26)41)30-13-23(12-29(37-30)22-6-7-22)24-8-5-20(14-34)9-25(24)31-38-36-17-39(31)3/h5,8-13,17-19,22,35H,6-7,15-16H2,1-4H3.

What are the key properties of 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 565.65 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[7-fluoro-5-[(3-methoxybutan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 174188873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).