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

C28H21F3N6O2 — CID 165410801

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

4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410801) has the molecular formula C28H21F3N6O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410801
• Molecular Formula: C28H21F3N6O2
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C28H21F3N6O2/c1-36-14-33-35-26(36)20-6-15(11-32)2-5-19(20)18-9-24(17-3-4-17)34-25(10-18)37-12-22-21(27(37)39)7-16(13-38)8-23(22)28(29,30)31/h2,5-10,14,17,38H,3-4,12-13H2,1H3
• InChIKey: PMOLYJNHSDPWHD-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410801) is 4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-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-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1.

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

The InChIKey is PMOLYJNHSDPWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O2/c1-36-14-33-35-26(36)20-6-15(11-32)2-5-19(20)18-9-24(17-3-4-17)34-25(10-18)37-12-22-21(27(37)39)7-16(13-38)8-23(22)28(29,30)31/h2,5-10,14,17,38H,3-4,12-13H2,1H3.

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

4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 530.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).