tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate

C43H47F2N7O4 — CID 178053471

IUPACtert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate
SMILESCc1ccc(C(C)n2cc(-c3nc4ccccc4n3C(=O)OC(C)(C)C)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C43H47F2N7O4/c1-25-13-14-33(46-22-25)26(2)51-24-32(38-49-34-11-9-10-12-35(34)52(38)41(54)56-43(6,7)8)36-37(31(23-47-39(36)51)27-19-28(44)21-29(45)20-27)50-17-15-30(16-18-50)48-40(53)55-42(3,4)5/h9-14,19-24,26,30H,15-18H2,1-8H3,(H,48,53)
InChIKeyINKKAGJSHBUEFW-UHFFFAOYSA-N
MW763.89 g/mol
LogP9.59
Rot. Bonds6

About tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate

tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate (PubChem CID 178053471) has the molecular formula C43H47F2N7O4 and a molecular weight of 763.89 g/mol. Its IUPAC name is tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate
PubChem CID178053471
Molecular FormulaC43H47F2N7O4
Molecular Weight763.89 g/mol
Exact Mass763.37
IUPAC Nametert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate
SMILESCc1ccc(C(C)n2cc(-c3nc4ccccc4n3C(=O)OC(C)(C)C)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C43H47F2N7O4/c1-25-13-14-33(46-22-25)26(2)51-24-32(38-49-34-11-9-10-12-35(34)52(38)41(54)56-43(6,7)8)36-37(31(23-47-39(36)51)27-19-28(44)21-29(45)20-27)50-17-15-30(16-18-50)48-40(53)55-42(3,4)5/h9-14,19-24,26,30H,15-18H2,1-8H3,(H,48,53)
InChIKeyINKKAGJSHBUEFW-UHFFFAOYSA-N
XLogP9.59
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}carbamic acid methyl ester
CID 44444872
(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
CID 44555415
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-phenylethyl]-7H-purin-8-one
CID 54754557
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
N-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]acetamide
CID 44419856
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrimidin-4-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 50992643
N-((6S,9R)-6-(2,3-difluorophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11541560
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
9-(2,3-difluorobenzyl)-2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-7H-purin-8(9H)-one
CID 46880195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate (CID 178053471) is tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate is Cc1ccc(C(C)n2cc(-c3nc4ccccc4n3C(=O)OC(C)(C)C)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1.
What is the InChIKey of tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate?
The InChIKey is INKKAGJSHBUEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F2N7O4/c1-25-13-14-33(46-22-25)26(2)51-24-32(38-49-34-11-9-10-12-35(34)52(38)41(54)56-43(6,7)8)36-37(31(23-47-39(36)51)27-19-28(44)21-29(45)20-27)50-17-15-30(16-18-50)48-40(53)55-42(3,4)5/h9-14,19-24,26,30H,15-18H2,1-8H3,(H,48,53).
What are the key properties of tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate?
tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate has a molecular weight of 763.89 g/mol, XLogP of 9.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]benzimidazole-1-carboxylate is sourced from PubChem (CID 178053471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).