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]-2-pyridinyl]-2-methylpropanenitrile

C36H45F3N8O — CID 130337820

IUPAC2-[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]-2-pyridinyl]-2-methylpropanenitrile
SMILESCN(C)C1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)CC1
InChIInChI=1S/C36H45F3N8O/c1-35(2,24-40)33-11-10-27(22-42-33)41-16-6-7-29-21-30-31(8-5-9-32(30)47(29)25-36(37,38)39)43-26-12-17-45(18-13-26)23-34(48)46-19-14-28(15-20-46)44(3)4/h5,8-11,21-22,26,28,41,43H,12-20,23,25H2,1-4H3
InChIKeyGMFQBPWQCZMHER-UHFFFAOYSA-N
MW662.81 g/mol
LogP5.29
Rot. Bonds9

About 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]-2-pyridinyl]-2-methylpropanenitrile

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]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130337820) has the molecular formula C36H45F3N8O and a molecular weight of 662.81 g/mol. Its IUPAC name is 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]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[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]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID130337820
Molecular FormulaC36H45F3N8O
Molecular Weight662.81 g/mol
Exact Mass662.37
IUPAC Name2-[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]-2-pyridinyl]-2-methylpropanenitrile
SMILESCN(C)C1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)CC1
InChIInChI=1S/C36H45F3N8O/c1-35(2,24-40)33-11-10-27(22-42-33)41-16-6-7-29-21-30-31(8-5-9-32(30)47(29)25-36(37,38)39)43-26-12-17-45(18-13-26)23-34(48)46-19-14-28(15-20-46)44(3)4/h5,8-11,21-22,26,28,41,43H,12-20,23,25H2,1-4H3
InChIKeyGMFQBPWQCZMHER-UHFFFAOYSA-N
XLogP5.29
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]-2-pyridinyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 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]-2-pyridinyl]-2-methylpropanenitrile (CID 130337820) is 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]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 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]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 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]-2-pyridinyl]-2-methylpropanenitrile is CN(C)C1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)CC1.
What is the InChIKey of 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]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is GMFQBPWQCZMHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N8O/c1-35(2,24-40)33-11-10-27(22-42-33)41-16-6-7-29-21-30-31(8-5-9-32(30)47(29)25-36(37,38)39)43-26-12-17-45(18-13-26)23-34(48)46-19-14-28(15-20-46)44(3)4/h5,8-11,21-22,26,28,41,43H,12-20,23,25H2,1-4H3.
What are the key properties of 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]-2-pyridinyl]-2-methylpropanenitrile?
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]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 662.81 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130337820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).