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

C28H31F3N6 — CID 130338014

IUPAC2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCN1CCN(Cc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C28H31F3N6/c1-27(2,19-32)26-10-9-22(17-34-26)33-11-5-7-23-16-24-21(18-36-14-12-35(3)13-15-36)6-4-8-25(24)37(23)20-28(29,30)31/h4,6,8-10,16-17,33H,11-15,18,20H2,1-3H3
InChIKeyUKPOYHAROMFGAY-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.61
Rot. Bonds6

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

2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130338014) has the molecular formula C28H31F3N6 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
PubChem CID130338014
Molecular FormulaC28H31F3N6
Molecular Weight508.59 g/mol
Exact Mass508.26
IUPAC Name2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCN1CCN(Cc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C28H31F3N6/c1-27(2,19-32)26-10-9-22(17-34-26)33-11-5-7-23-16-24-21(18-36-14-12-35(3)13-15-36)6-4-8-25(24)37(23)20-28(29,30)31/h4,6,8-10,16-17,33H,11-15,18,20H2,1-3H3
InChIKeyUKPOYHAROMFGAY-UHFFFAOYSA-N
XLogP4.61
TPSA60.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130338014) is 2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CN1CCN(Cc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The InChIKey is UKPOYHAROMFGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6/c1-27(2,19-32)26-10-9-22(17-34-26)33-11-5-7-23-16-24-21(18-36-14-12-35(3)13-15-36)6-4-8-25(24)37(23)20-28(29,30)31/h4,6,8-10,16-17,33H,11-15,18,20H2,1-3H3.
What are the key properties of 2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-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 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[3-[4-[(4-methylpiperazin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130338014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).