2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

C28H31F3N6 — CID 130337862

IUPAC2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC1CC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CCN1
InChIInChI=1S/C28H31F3N6/c1-19-14-20(11-13-33-19)36-24-7-4-8-25-23(24)15-22(37(25)18-28(29,30)31)6-5-12-34-21-9-10-26(35-16-21)27(2,3)17-32/h4,7-10,15-16,19-20,33-34,36H,11-14,18H2,1-3H3
InChIKeyJERSPDLYYGGXOO-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.42
Rot. Bonds6

About 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130337862) has the molecular formula C28H31F3N6 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
PubChem CID130337862
Molecular FormulaC28H31F3N6
Molecular Weight508.59 g/mol
Exact Mass508.26
IUPAC Name2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC1CC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CCN1
InChIInChI=1S/C28H31F3N6/c1-19-14-20(11-13-33-19)36-24-7-4-8-25-23(24)15-22(37(25)18-28(29,30)31)6-5-12-34-21-9-10-26(35-16-21)27(2,3)17-32/h4,7-10,15-16,19-20,33-34,36H,11-14,18H2,1-3H3
InChIKeyJERSPDLYYGGXOO-UHFFFAOYSA-N
XLogP5.42
TPSA77.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile with MolForge

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Related Compounds

5-Vinyl-3-pyridinecarbonitrile, 19
CID 44160269
5-Vinyl-3-pyridinecarbonitrile, 20
CID 44252049
N-[(1-benzylindol-3-yl)methyl]pyridin-3-amine
CID 1497577
3-[[[3-(4-Ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile
CID 50997098
US11168082, Cpd. No. 84
CID 142474986
2-Methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130337857
3-(4-fluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
CID 44573170
3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
CID 44573237
N-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 49798229
US10131664, Example 9
CID 121283031
US9802918, Example 54
CID 124089695
US9802918, Example 53
CID 124089826

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130337862) is 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC1CC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CCN1.
What is the InChIKey of 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The InChIKey is JERSPDLYYGGXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6/c1-19-14-20(11-13-33-19)36-24-7-4-8-25-23(24)15-22(37(25)18-28(29,30)31)6-5-12-34-21-9-10-26(35-16-21)27(2,3)17-32/h4,7-10,15-16,19-20,33-34,36H,11-14,18H2,1-3H3.
What are the key properties of 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 508.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[3-[4-[(2-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130337862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).