2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

C35H41F3N6O — CID 159846464

IUPAC2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C(=O)CN5CCCC5)CC4)ccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C35H41F3N6O/c1-34(2,24-39)32-12-10-29(22-41-32)40-15-5-6-30-21-28-20-27(9-11-31(28)44(30)25-35(36,37)38)8-7-26-13-18-43(19-14-26)33(45)23-42-16-3-4-17-42/h9-12,20-22,26,40H,3-4,7-8,13-19,23,25H2,1-2H3
InChIKeyNPJGZQWEYFSALI-UHFFFAOYSA-N
MW618.75 g/mol
LogP6.13
Rot. Bonds9

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

2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 159846464) has the molecular formula C35H41F3N6O and a molecular weight of 618.75 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
PubChem CID159846464
Molecular FormulaC35H41F3N6O
Molecular Weight618.75 g/mol
Exact Mass618.33
IUPAC Name2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C(=O)CN5CCCC5)CC4)ccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C35H41F3N6O/c1-34(2,24-39)32-12-10-29(22-41-32)40-15-5-6-30-21-28-20-27(9-11-31(28)44(30)25-35(36,37)38)8-7-26-13-18-43(19-14-26)33(45)23-42-16-3-4-17-42/h9-12,20-22,26,40H,3-4,7-8,13-19,23,25H2,1-2H3
InChIKeyNPJGZQWEYFSALI-UHFFFAOYSA-N
XLogP6.13
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 56.13
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-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 159846464) is 2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-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-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C(=O)CN5CCCC5)CC4)ccc3n2CC(F)(F)F)cn1.
What is the InChIKey of 2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The InChIKey is NPJGZQWEYFSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N6O/c1-34(2,24-39)32-12-10-29(22-41-32)40-15-5-6-30-21-28-20-27(9-11-31(28)44(30)25-35(36,37)38)8-7-26-13-18-43(19-14-26)33(45)23-42-16-3-4-17-42/h9-12,20-22,26,40H,3-4,7-8,13-19,23,25H2,1-2H3.
What are the key properties of 2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
2-methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 618.75 g/mol, XLogP of 6.13, 9 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-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 159846464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).