2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C37H46F3N7O — CID 149050341

IUPAC2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCN(C)C1CCN(CC(=O)N2CCC(CCc3ccc4c(c3)cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)C1
InChIInChI=1S/C37H46F3N7O/c1-36(2,25-41)34-12-10-30(22-43-34)42-16-5-6-31-21-29-20-28(9-11-33(29)47(31)26-37(38,39)40)8-7-27-13-18-46(19-14-27)35(48)24-45-17-15-32(23-45)44(3)4/h9-12,20-22,27,32,42H,7-8,13-19,23-24,26H2,1-4H3
InChIKeyQJRRTSFQBQSOKU-UHFFFAOYSA-N
MW661.82 g/mol
LogP5.67
Rot. Bonds10

About 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 149050341) has the molecular formula C37H46F3N7O and a molecular weight of 661.82 g/mol. Its IUPAC name is 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID149050341
Molecular FormulaC37H46F3N7O
Molecular Weight661.82 g/mol
Exact Mass661.37
IUPAC Name2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCN(C)C1CCN(CC(=O)N2CCC(CCc3ccc4c(c3)cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)C1
InChIInChI=1S/C37H46F3N7O/c1-36(2,25-41)34-12-10-30(22-43-34)42-16-5-6-31-21-29-20-28(9-11-33(29)47(31)26-37(38,39)40)8-7-27-13-18-46(19-14-27)35(48)24-45-17-15-32(23-45)44(3)4/h9-12,20-22,27,32,42H,7-8,13-19,23-24,26H2,1-4H3
InChIKeyQJRRTSFQBQSOKU-UHFFFAOYSA-N
XLogP5.67
TPSA80.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-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-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 149050341) is 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CN(C)C1CCN(CC(=O)N2CCC(CCc3ccc4c(c3)cc(C#CCNc3ccc(C(C)(C)C#N)nc3)n4CC(F)(F)F)CC2)C1.
What is the InChIKey of 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is QJRRTSFQBQSOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O/c1-36(2,25-41)34-12-10-30(22-43-34)42-16-5-6-31-21-29-20-28(9-11-33(29)47(31)26-37(38,39)40)8-7-27-13-18-46(19-14-27)35(48)24-45-17-15-32(23-45)44(3)4/h9-12,20-22,27,32,42H,7-8,13-19,23-24,26H2,1-4H3.
What are the key properties of 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 661.82 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[5-[2-[1-[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 149050341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).