N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide

C36H47F3N8O — CID 145356341

IUPACN-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide
SMILESCN(C)C1CCN(CCCC(CCNC=O)NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)C1
InChIInChI=1S/C36H47F3N8O/c1-35(2,24-40)34-12-10-30(22-44-34)42-15-5-8-31-20-28-19-27(9-11-33(28)47(31)25-36(37,38)39)21-43-29(13-16-41-26-48)7-6-17-46-18-14-32(23-46)45(3)4/h9-12,19-20,22,26,29,32,42-43H,6-7,13-18,21,23,25H2,1-4H3,(H,41,48)
InChIKeyHYOKOPFCVBLJKC-UHFFFAOYSA-N
MW664.82 g/mol
LogP4.87
Rot. Bonds16

About N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide

N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide (PubChem CID 145356341) has the molecular formula C36H47F3N8O and a molecular weight of 664.82 g/mol. Its IUPAC name is N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide
PubChem CID145356341
Molecular FormulaC36H47F3N8O
Molecular Weight664.82 g/mol
Exact Mass664.38
IUPAC NameN-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide
SMILESCN(C)C1CCN(CCCC(CCNC=O)NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)C1
InChIInChI=1S/C36H47F3N8O/c1-35(2,24-40)34-12-10-30(22-44-34)42-15-5-8-31-20-28-19-27(9-11-33(28)47(31)25-36(37,38)39)21-43-29(13-16-41-26-48)7-6-17-46-18-14-32(23-46)45(3)4/h9-12,19-20,22,26,29,32,42-43H,6-7,13-18,21,23,25H2,1-4H3,(H,41,48)
InChIKeyHYOKOPFCVBLJKC-UHFFFAOYSA-N
XLogP4.87
TPSA101.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.82
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide with MolForge

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Related Compounds

2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10254306
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-methyl-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10364835
1-(4-Fluoro-phenyl)-3-{1-[2-(2-oxo-imidazolidin-1-yl)-ethyl]-piperidin-4-yl}-1H-indole-5-carbonitrile
CID 11059092
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
2-Methyl-2-[5-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130337989
6-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine
CID 130338094
2-Methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130338228
2-[5-[3-[1-Ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
CID 130338368
1-[2-[1-[1-(4-Fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-2-yl]ethyl]imidazolidin-2-one
CID 19753560
1-[2-[4-[1-(4-Fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethyl]imidazolidin-2-one
CID 20158881
N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine
CID 91152026
1-Cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile
CID 91366599

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide?
The IUPAC name of N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide (CID 145356341) is N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide.
What is the SMILES notation for N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide?
The canonical SMILES for N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide is CN(C)C1CCN(CCCC(CCNC=O)NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)C1.
What is the InChIKey of N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide?
The InChIKey is HYOKOPFCVBLJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N8O/c1-35(2,24-40)34-12-10-30(22-44-34)42-15-5-8-31-20-28-19-27(9-11-33(28)47(31)25-36(37,38)39)21-43-29(13-16-41-26-48)7-6-17-46-18-14-32(23-46)45(3)4/h9-12,19-20,22,26,29,32,42-43H,6-7,13-18,21,23,25H2,1-4H3,(H,41,48).
What are the key properties of N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide?
N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide has a molecular weight of 664.82 g/mol, XLogP of 4.87, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide is sourced from PubChem (CID 145356341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).