ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate

C26H32F3N5O2 — CID 142300818

IUPACethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(NC2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C26H32F3N5O2/c1-5-36-25(35)21-15-22-20(18-6-10-30-23(14-18)32(3)4)9-13-34(22)24(17(21)2)31-19-7-11-33(12-8-19)16-26(27,28)29/h6,9-10,13-15,19,31H,5,7-8,11-12,16H2,1-4H3
InChIKeyHCFPTVDFHMCVTE-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.99
Rot. Bonds7

About ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate

ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate (PubChem CID 142300818) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate
PubChem CID142300818
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Nameethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(NC2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C26H32F3N5O2/c1-5-36-25(35)21-15-22-20(18-6-10-30-23(14-18)32(3)4)9-13-34(22)24(17(21)2)31-19-7-11-33(12-8-19)16-26(27,28)29/h6,9-10,13-15,19,31H,5,7-8,11-12,16H2,1-4H3
InChIKeyHCFPTVDFHMCVTE-UHFFFAOYSA-N
XLogP4.99
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate with MolForge

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Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-5-(piperidin-4-ylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419782
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791
Ethyl 1-methyl-5-piperazin-1-yl-4-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 44419823
Ethyl 3-(3,5-difluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419829
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 90068422
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-pyrazin-2-ylindole-3-carboxylate
CID 118436334
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-pyrimidin-2-ylindole-3-carboxylate
CID 118436539
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 118436719
[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-pyridin-2-ylindole-3-carboxylate
CID 129010654
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 90068406
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyridin-2-ylindole-3-carboxylate
CID 134814153
Methyl 4-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]benzoate
CID 172437044

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate?
The IUPAC name of ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate (CID 142300818) is ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate.
What is the SMILES notation for ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate?
The canonical SMILES for ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate is CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(NC2CCN(CC(F)(F)F)CC2)c1C.
What is the InChIKey of ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate?
The InChIKey is HCFPTVDFHMCVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-5-36-25(35)21-15-22-20(18-6-10-30-23(14-18)32(3)4)9-13-34(22)24(17(21)2)31-19-7-11-33(12-8-19)16-26(27,28)29/h6,9-10,13-15,19,31H,5,7-8,11-12,16H2,1-4H3.
What are the key properties of ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate?
ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]indolizine-7-carboxylate is sourced from PubChem (CID 142300818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).