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]-5,6-difluorobenzimidazole-1-carboxylate

C43H45F4N7O4 — CID 178053460

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]-5,6-difluorobenzimidazole-1-carboxylate
SMILESCc1ccc(C(C)n2cc(-c3nc4cc(F)c(F)cc4n3C(=O)OC(C)(C)C)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C43H45F4N7O4/c1-23-9-10-33(48-20-23)24(2)53-22-30(38-51-34-18-31(46)32(47)19-35(34)54(38)41(56)58-43(6,7)8)36-37(29(21-49-39(36)53)25-15-26(44)17-27(45)16-25)52-13-11-28(12-14-52)50-40(55)57-42(3,4)5/h9-10,15-22,24,28H,11-14H2,1-8H3,(H,50,55)
InChIKeyADJDYBDBDOGUMN-UHFFFAOYSA-N
MW799.87 g/mol
LogP9.87
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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 178053460) has the molecular formula C43H45F4N7O4 and a molecular weight of 799.87 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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate
PubChem CID178053460
Molecular FormulaC43H45F4N7O4
Molecular Weight799.87 g/mol
Exact Mass799.35
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]-5,6-difluorobenzimidazole-1-carboxylate
SMILESCc1ccc(C(C)n2cc(-c3nc4cc(F)c(F)cc4n3C(=O)OC(C)(C)C)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C43H45F4N7O4/c1-23-9-10-33(48-20-23)24(2)53-22-30(38-51-34-18-31(46)32(47)19-35(34)54(38)41(56)58-43(6,7)8)36-37(29(21-49-39(36)53)25-15-26(44)17-27(45)16-25)52-13-11-28(12-14-52)50-40(55)57-42(3,4)5/h9-10,15-22,24,28H,11-14H2,1-8H3,(H,50,55)
InChIKeyADJDYBDBDOGUMN-UHFFFAOYSA-N
XLogP9.87
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.87
LogP ≤ 59.87
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]-5,6-difluorobenzimidazole-1-carboxylate with MolForge

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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
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-((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
tert-butyl N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
CID 60166360
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1S)-1-phenylethyl]-7H-purin-8-one
CID 67123420
[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl N-[(1S)-1-(4-fluorophenyl)ethyl]carbamate
CID 122445546
tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162652471
1-(2-Fluoro-phenyl)-3-[1-(1-methyl-1H-benzoimidazol-2-ylmethyl)-4-(4-pyridin-3-yl-phenyl)-piperidin-4-ylmethyl]-urea
CID 44389590

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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate (CID 178053460) 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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate is Cc1ccc(C(C)n2cc(-c3nc4cc(F)c(F)cc4n3C(=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]-5,6-difluorobenzimidazole-1-carboxylate?
The InChIKey is ADJDYBDBDOGUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F4N7O4/c1-23-9-10-33(48-20-23)24(2)53-22-30(38-51-34-18-31(46)32(47)19-35(34)54(38)41(56)58-43(6,7)8)36-37(29(21-49-39(36)53)25-15-26(44)17-27(45)16-25)52-13-11-28(12-14-52)50-40(55)57-42(3,4)5/h9-10,15-22,24,28H,11-14H2,1-8H3,(H,50,55).
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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 799.87 g/mol, XLogP of 9.87, 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]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 178053460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).