2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide

C32H38F3N7O — CID 130337800

IUPAC2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C32H38F3N7O/c1-31(2,21-36)29-10-8-26(19-39-29)37-13-5-6-27-17-24-16-23(7-9-28(24)42(27)22-32(33,34)35)18-38-25-11-14-41(15-12-25)20-30(43)40(3)4/h7-10,16-17,19,25,37-38H,11-15,18,20,22H2,1-4H3
InChIKeyMPQMSEFZYZMIRJ-UHFFFAOYSA-N
MW593.70 g/mol
LogP4.51
Rot. Bonds9

About 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 130337800) has the molecular formula C32H38F3N7O and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID130337800
Molecular FormulaC32H38F3N7O
Molecular Weight593.70 g/mol
Exact Mass593.31
IUPAC Name2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C32H38F3N7O/c1-31(2,21-36)29-10-8-26(19-39-29)37-13-5-6-27-17-24-16-23(7-9-28(24)42(27)22-32(33,34)35)18-38-25-11-14-41(15-12-25)20-30(43)40(3)4/h7-10,16-17,19,25,37-38H,11-15,18,20,22H2,1-4H3
InChIKeyMPQMSEFZYZMIRJ-UHFFFAOYSA-N
XLogP4.51
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-(3-cyano-1H-indol-1-yl)-N-(3-pyridinylmethyl)acetamide
CID 894234
2-(ethylamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]acetamide
CID 134578342
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
4-[[3-Methyl-1-(2-phenylethynyl)pyrrolo[1,2-a]pyrazin-7-yl]methyl]piperazin-2-one
CID 44453387
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71003497
1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232055
US10660877, Example 516
CID 134329259
US10660877, Example 679
CID 134329354
US10660877, Example 835
CID 134329476
US10660877, Example 586
CID 134329584
US10660877, Example 654
CID 134329613
US10660877, Example 587
CID 134329751

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide (CID 130337800) is 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is MPQMSEFZYZMIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O/c1-31(2,21-36)29-10-8-26(19-39-29)37-13-5-6-27-17-24-16-23(7-9-28(24)42(27)22-32(33,34)35)18-38-25-11-14-41(15-12-25)20-30(43)40(3)4/h7-10,16-17,19,25,37-38H,11-15,18,20,22H2,1-4H3.
What are the key properties of 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 593.70 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 130337800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).