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

C28H31F3N6 — CID 130337857

IUPAC2-methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C28H31F3N6/c1-27(2,18-32)26-10-9-21(17-34-26)33-13-5-6-22-16-23-24(35-20-11-14-36(3)15-12-20)7-4-8-25(23)37(22)19-28(29,30)31/h4,7-10,16-17,20,33,35H,11-15,19H2,1-3H3
InChIKeyZEIVMOHWKJFVMK-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.37
Rot. Bonds6

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

2-methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130337857) has the molecular formula C28H31F3N6 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[(1-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-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
PubChem CID130337857
Molecular FormulaC28H31F3N6
Molecular Weight508.59 g/mol
Exact Mass508.26
IUPAC Name2-methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C28H31F3N6/c1-27(2,18-32)26-10-9-21(17-34-26)33-13-5-6-22-16-23-24(35-20-11-14-36(3)15-12-20)7-4-8-25(23)37(22)19-28(29,30)31/h4,7-10,16-17,20,33,35H,11-15,19H2,1-3H3
InChIKeyZEIVMOHWKJFVMK-UHFFFAOYSA-N
XLogP5.37
TPSA68.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[4-[(1-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-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130337857) is 2-methyl-2-[5-[3-[4-[(1-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-[(1-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-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The InChIKey is ZEIVMOHWKJFVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6/c1-27(2,18-32)26-10-9-21(17-34-26)33-13-5-6-22-16-23-24(35-20-11-14-36(3)15-12-20)7-4-8-25(23)37(22)19-28(29,30)31/h4,7-10,16-17,20,33,35H,11-15,19H2,1-3H3.
What are the key properties of 2-methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
2-methyl-2-[5-[3-[4-[(1-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 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130337857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).