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

C34H41F3N8O3S — CID 130337869

IUPAC2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCN(S(C)(=O)=O)CC5)CC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C34H41F3N8O3S/c1-33(2,23-38)31-10-9-26(21-40-31)39-13-5-6-27-20-28-29(7-4-8-30(28)45(27)24-34(35,36)37)41-25-11-14-42(15-12-25)22-32(46)43-16-18-44(19-17-43)49(3,47)48/h4,7-10,20-21,25,39,41H,11-19,22,24H2,1-3H3
InChIKeyYAWUDUDCMZQZMP-UHFFFAOYSA-N
MW698.82 g/mol
LogP3.84
Rot. Bonds9

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

2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130337869) has the molecular formula C34H41F3N8O3S and a molecular weight of 698.82 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-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-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
PubChem CID130337869
Molecular FormulaC34H41F3N8O3S
Molecular Weight698.82 g/mol
Exact Mass698.30
IUPAC Name2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCN(S(C)(=O)=O)CC5)CC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C34H41F3N8O3S/c1-33(2,23-38)31-10-9-26(21-40-31)39-13-5-6-27-20-28-29(7-4-8-30(28)45(27)24-34(35,36)37)41-25-11-14-42(15-12-25)22-32(46)43-16-18-44(19-17-43)49(3,47)48/h4,7-10,20-21,25,39,41H,11-19,22,24H2,1-3H3
InChIKeyYAWUDUDCMZQZMP-UHFFFAOYSA-N
XLogP3.84
TPSA126.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.82
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-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

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
N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide
CID 156583302
N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-[(1-methylpiperidin-4-yl)amino]-6-oxo-3-pyridinyl]indol-4-yl]ethanesulfonamide
CID 177380906
N-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46896453
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]piperazin-1-yl]ethanone
CID 73672622
2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)pyridin-3-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-N-(2,3-dihydroxypropyl)-N-methylacetamide
CID 130337796
2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)pyridin-3-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide
CID 130337800
2-[5-[3-[7-Fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]-2-methylpropanenitrile
CID 130337806
2-[5-[3-[4-[[1-[2-[4-(Dimethylamino)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]-2-methylpropanenitrile
CID 130337820
N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)pyridin-3-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide
CID 130337828
2-[5-[3-[6-Fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]-2-methylpropanenitrile
CID 130337829
4-[3-[4-[[1-[2-(4-Methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
CID 130337835

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-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-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130337869) is 2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-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-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-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-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCN(S(C)(=O)=O)CC5)CC4)cccc3n2CC(F)(F)F)cn1.
What is the InChIKey of 2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The InChIKey is YAWUDUDCMZQZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8O3S/c1-33(2,23-38)31-10-9-26(21-40-31)39-13-5-6-27-20-28-29(7-4-8-30(28)45(27)24-34(35,36)37)41-25-11-14-42(15-12-25)22-32(46)43-16-18-44(19-17-43)49(3,47)48/h4,7-10,20-21,25,39,41H,11-19,22,24H2,1-3H3.
What are the key properties of 2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 698.82 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[3-[4-[[1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130337869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).