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

C32H30F3N9O — CID 171515071

IUPAC3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCC(C)N(C)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3cc(C#N)ccc3-c3nncn3C)cc(NCCC#N)n1)C2=O
InChIInChI=1S/C32H30F3N9O/c1-19(2)42(3)16-21-11-25-26(27(12-21)32(33,34)35)17-44(31(25)45)29-14-22(13-28(40-29)38-9-5-8-36)24-10-20(15-37)6-7-23(24)30-41-39-18-43(30)4/h6-7,10-14,18-19H,5,9,16-17H2,1-4H3,(H,38,40)
InChIKeyFVUYCGATWBGJCF-UHFFFAOYSA-N
MW613.65 g/mol
LogP5.76
Rot. Bonds9

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

3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515071) has the molecular formula C32H30F3N9O and a molecular weight of 613.65 g/mol. Its IUPAC name is 3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515071
Molecular FormulaC32H30F3N9O
Molecular Weight613.65 g/mol
Exact Mass613.25
IUPAC Name3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCC(C)N(C)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3cc(C#N)ccc3-c3nncn3C)cc(NCCC#N)n1)C2=O
InChIInChI=1S/C32H30F3N9O/c1-19(2)42(3)16-21-11-25-26(27(12-21)32(33,34)35)17-44(31(25)45)29-14-22(13-28(40-29)38-9-5-8-36)24-10-20(15-37)6-7-23(24)30-41-39-18-43(30)4/h6-7,10-14,18-19H,5,9,16-17H2,1-4H3,(H,38,40)
InChIKeyFVUYCGATWBGJCF-UHFFFAOYSA-N
XLogP5.76
TPSA126.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]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-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515071) is 3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]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-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]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-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CC(C)N(C)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3cc(C#N)ccc3-c3nncn3C)cc(NCCC#N)n1)C2=O.
What is the InChIKey of 3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is FVUYCGATWBGJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N9O/c1-19(2)42(3)16-21-11-25-26(27(12-21)32(33,34)35)17-44(31(25)45)29-14-22(13-28(40-29)38-9-5-8-36)24-10-20(15-37)6-7-23(24)30-41-39-18-43(30)4/h6-7,10-14,18-19H,5,9,16-17H2,1-4H3,(H,38,40).
What are the key properties of 3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]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 613.65 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]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 171515071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).