tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate

C44H46F4N6O4 — CID 178053351

IUPACtert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]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)cc1
InChIInChI=1S/C44H46F4N6O4/c1-24-9-11-26(12-10-24)25(2)53-23-32(39-51-35-20-33(47)34(48)21-36(35)54(39)42(56)58-44(6,7)8)37-38(31(22-49-40(37)53)27-17-28(45)19-29(46)18-27)52-15-13-30(14-16-52)50-41(55)57-43(3,4)5/h9-12,17-23,25,30H,13-16H2,1-8H3,(H,50,55)
InChIKeyIFXISQYSHYQJQV-UHFFFAOYSA-N
MW798.88 g/mol
LogP10.47
Rot. Bonds6

About tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate

tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 178053351) has the molecular formula C44H46F4N6O4 and a molecular weight of 798.88 g/mol. Its IUPAC name is tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate
PubChem CID178053351
Molecular FormulaC44H46F4N6O4
Molecular Weight798.88 g/mol
Exact Mass798.35
IUPAC Nametert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]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)cc1
InChIInChI=1S/C44H46F4N6O4/c1-24-9-11-26(12-10-24)25(2)53-23-32(39-51-35-20-33(47)34(48)21-36(35)54(39)42(56)58-44(6,7)8)37-38(31(22-49-40(37)53)27-17-28(45)19-29(46)18-27)52-15-13-30(14-16-52)50-41(55)57-43(3,4)5/h9-12,17-23,25,30H,13-16H2,1-8H3,(H,50,55)
InChIKeyIFXISQYSHYQJQV-UHFFFAOYSA-N
XLogP10.47
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.88
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate with MolForge

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Related Compounds

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
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-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate
CID 45482883
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
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
6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524876
tert-butyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
CID 70682466
tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate
CID 162650789
tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162656457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate (CID 178053351) is tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]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)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]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)cc1.
What is the InChIKey of tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate?
The InChIKey is IFXISQYSHYQJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F4N6O4/c1-24-9-11-26(12-10-24)25(2)53-23-32(39-51-35-20-33(47)34(48)21-36(35)54(39)42(56)58-44(6,7)8)37-38(31(22-49-40(37)53)27-17-28(45)19-29(46)18-27)52-15-13-30(14-16-52)50-41(55)57-43(3,4)5/h9-12,17-23,25,30H,13-16H2,1-8H3,(H,50,55).
What are the key properties of tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate?
tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 798.88 g/mol, XLogP of 10.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 178053351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).