3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C35H33F3N8O2 — CID 171515156

About 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515156) has the molecular formula C35H33F3N8O2 and a molecular weight of 654.70 g/mol. Its IUPAC name is 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 171515156
• Molecular Formula: C35H33F3N8O2
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.27
• IUPAC Name: 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CN4C[C@@H]5C[C@H]4CO5)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C35H33F3N8O2/c1-44-19-41-43-33(44)26-5-4-21(14-39)8-27(26)23-11-31(40-7-6-20-2-3-20)42-32(12-23)46-17-29-28(34(46)47)9-22(10-30(29)35(36,37)38)15-45-16-25-13-24(45)18-48-25/h4-5,8-12,19-20,24-25H,2-3,6-7,13,15-18H2,1H3,(H,40,42)/t24-,25-/m0/s1
• InChIKey: LZKHQYJCSOUBON-DQEYMECFSA-N
• XLogP: 5.78
• TPSA: 112.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515156) is 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CN4C[C@@H]5C[C@H]4CO5)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is LZKHQYJCSOUBON-DQEYMECFSA-N. The full InChI is InChI=1S/C35H33F3N8O2/c1-44-19-41-43-33(44)26-5-4-21(14-39)8-27(26)23-11-31(40-7-6-20-2-3-20)42-32(12-23)46-17-29-28(34(46)47)9-22(10-30(29)35(36,37)38)15-45-16-25-13-24(45)18-48-25/h4-5,8-12,19-20,24-25H,2-3,6-7,13,15-18H2,1H3,(H,40,42)/t24-,25-/m0/s1.

What are the key properties of 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 654.70 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).