ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate

C37H45F3N8O3 — CID 153362233

IUPACethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)OCC)CC5)cn4)[nH]c23)CCCC1
InChIInChI=1S/C37H45F3N8O3/c1-4-50-22-36(12-6-7-13-36)21-47(3)29-17-27(25-16-26(37(38,39)40)31(43-18-25)23-8-9-23)44-34-32(29)45-33(46-34)28-19-42-30(20-41-28)48-14-10-24(11-15-48)35(49)51-5-2/h16-20,23-24H,4-15,21-22H2,1-3H3,(H,44,45,46)
InChIKeyLBVXRSSJMSURBZ-UHFFFAOYSA-N
MW706.81 g/mol
LogP7.19
Rot. Bonds12

About ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 153362233) has the molecular formula C37H45F3N8O3 and a molecular weight of 706.81 g/mol. Its IUPAC name is ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID153362233
Molecular FormulaC37H45F3N8O3
Molecular Weight706.81 g/mol
Exact Mass706.36
IUPAC Nameethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)OCC)CC5)cn4)[nH]c23)CCCC1
InChIInChI=1S/C37H45F3N8O3/c1-4-50-22-36(12-6-7-13-36)21-47(3)29-17-27(25-16-26(37(38,39)40)31(43-18-25)23-8-9-23)44-34-32(29)45-33(46-34)28-19-42-30(20-41-28)48-14-10-24(11-15-48)35(49)51-5-2/h16-20,23-24H,4-15,21-22H2,1-3H3,(H,44,45,46)
InChIKeyLBVXRSSJMSURBZ-UHFFFAOYSA-N
XLogP7.19
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]pyridin-2-yl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110423
4-[5-[4-[4-[5-[4-(difluoromethyl)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118356314
US10894784, Example 199.02
CID 129261920
US11420970, Example 73
CID 156073245
(S)-4-(6-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(piperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2-amine
CID 164544519
4-(6-(2-oxa-7-azaspiro[4.5]decan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-N—((S)-piperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2-amine
CID 167142628
3-[[4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propyl 2,2,2-trifluoroacetate
CID 22987979
ethyl 2-[1-[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]piperidin-4-yl]acetate
CID 60142332
ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate
CID 70355386
1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 70355955
1-[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 70356207
Ethyl trans-4-[(1-{5-[5-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-yl]pyridin-2-yl}piperidin-4-yl)oxy]cyclohexanecarboxylate
CID 71077863

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate (CID 153362233) is ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate is CCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)OCC)CC5)cn4)[nH]c23)CCCC1.
What is the InChIKey of ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is LBVXRSSJMSURBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N8O3/c1-4-50-22-36(12-6-7-13-36)21-47(3)29-17-27(25-16-26(37(38,39)40)31(43-18-25)23-8-9-23)44-34-32(29)45-33(46-34)28-19-42-30(20-41-28)48-14-10-24(11-15-48)35(49)51-5-2/h16-20,23-24H,4-15,21-22H2,1-3H3,(H,44,45,46).
What are the key properties of ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 706.81 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 153362233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).