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

C33H35F3N8O2 — CID 174271725

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

3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 174271725) has the molecular formula C33H35F3N8O2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 174271725
• Molecular Formula: C33H35F3N8O2
• Molecular Weight: 632.69 g/mol
• Exact Mass: 632.28
• IUPAC Name: 3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CC(C)CNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN(C)CC(C)O)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C33H35F3N8O2/c1-19(2)14-38-29-11-23(25-8-21(13-37)6-7-24(25)31-41-39-18-43(31)5)12-30(40-29)44-17-27-26(32(44)46)9-22(10-28(27)33(34,35)36)16-42(4)15-20(3)45/h6-12,18-20,45H,14-17H2,1-5H3,(H,38,40)
• InChIKey: AAVSMFJZZXZPJP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 123.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 174271725) is 3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CC(C)CNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN(C)CC(C)O)cc3C(F)(F)F)C2=O)n1.

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

The InChIKey is AAVSMFJZZXZPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O2/c1-19(2)14-38-29-11-23(25-8-21(13-37)6-7-24(25)31-41-39-18-43(31)5)12-30(40-29)44-17-27-26(32(44)46)9-22(10-28(27)33(34,35)36)16-42(4)15-20(3)45/h6-12,18-20,45H,14-17H2,1-5H3,(H,38,40).

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

3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 632.69 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 174271725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).