tert-butyl 2-[5-chloro-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

C38H43ClF2N6O4 — CID 178053327

IUPACtert-butyl 2-[5-chloro-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(Cl)cnc32)cc1
InChIInChI=1S/C38H43ClF2N6O4/c1-21-9-11-23(12-10-21)22(2)46-20-25(33-44-29-17-27(40)28(41)18-30(29)47(33)36(49)51-38(6,7)8)31-32(26(39)19-42-34(31)46)45-15-13-24(14-16-45)43-35(48)50-37(3,4)5/h9-12,17-20,22,24H,13-16H2,1-8H3,(H,43,48)
InChIKeyFADNUBHKWZRVNB-UHFFFAOYSA-N
MW721.25 g/mol
LogP9.18
Rot. Bonds5

About tert-butyl 2-[5-chloro-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-chloro-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 178053327) has the molecular formula C38H43ClF2N6O4 and a molecular weight of 721.25 g/mol. Its IUPAC name is tert-butyl 2-[5-chloro-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-chloro-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 CID178053327
Molecular FormulaC38H43ClF2N6O4
Molecular Weight721.25 g/mol
Exact Mass720.30
IUPAC Nametert-butyl 2-[5-chloro-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(Cl)cnc32)cc1
InChIInChI=1S/C38H43ClF2N6O4/c1-21-9-11-23(12-10-21)22(2)46-20-25(33-44-29-17-27(40)28(41)18-30(29)47(33)36(49)51-38(6,7)8)31-32(26(39)19-42-34(31)46)45-15-13-24(14-16-45)43-35(48)50-37(3,4)5/h9-12,17-20,22,24H,13-16H2,1-8H3,(H,43,48)
InChIKeyFADNUBHKWZRVNB-UHFFFAOYSA-N
XLogP9.18
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.25
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-{4-(5-chloropyridin-3-yl)-3-[(trans-4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3H-imidazo[4,5-c]pyridin-6-yl}-1,2,4-oxadiazol-5(4H)-one
CID 136216282
tert-butyl N-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-phenylpiperidin-4-yl}carbamate
CID 71455552
tert-butyl 4-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71457343
tert-butyl N-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]piperidin-4-yl}carbamate
CID 71459192
tert-butyl (3R)-3-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71462716
3-{4-(5-chloropyridin-3-yl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(trans-4-methylcyclohexyl)methyl]-3H-imidazo[4,5-c]pyridin-6-yl}-1,2,4-oxadiazol-5(4H)-one
CID 136216331
5-{6-(5-Chloropyridin-3-yl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,3,4-oxadiazol-2(3h)-one (enantiomer 1)
CID 90319505
5-{6-(5-Chloropyridin-3-yl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,3,4-oxadiazol-2(3h)-one (enantiomer 1)
CID 90319692
3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684027
3-[4-(5-Chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684029
3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(difluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684065
3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-chloro-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-chloro-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 178053327) is tert-butyl 2-[5-chloro-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-chloro-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-chloro-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(Cl)cnc32)cc1.
What is the InChIKey of tert-butyl 2-[5-chloro-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 FADNUBHKWZRVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClF2N6O4/c1-21-9-11-23(12-10-21)22(2)46-20-25(33-44-29-17-27(40)28(41)18-30(29)47(33)36(49)51-38(6,7)8)31-32(26(39)19-42-34(31)46)45-15-13-24(14-16-45)43-35(48)50-37(3,4)5/h9-12,17-20,22,24H,13-16H2,1-8H3,(H,43,48).
What are the key properties of tert-butyl 2-[5-chloro-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-chloro-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 721.25 g/mol, XLogP of 9.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-chloro-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 178053327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).