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

C37H43ClFN7O4 — CID 178053352

IUPACtert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate
SMILESCc1ccc(C(C)n2cc(-c3c(F)ccc4c3ncn4C(=O)OC(C)(C)C)c3c(N4CCCCC4NC(=O)OC(C)(C)C)c(Cl)cnc32)nc1
InChIInChI=1S/C37H43ClFN7O4/c1-21-12-14-26(40-17-21)22(2)45-19-23(29-25(39)13-15-27-31(29)42-20-46(27)35(48)50-37(6,7)8)30-32(24(38)18-41-33(30)45)44-16-10-9-11-28(44)43-34(47)49-36(3,4)5/h12-15,17-20,22,28H,9-11,16H2,1-8H3,(H,43,47)
InChIKeyTZHHTCJUYOXKCT-UHFFFAOYSA-N
MW704.25 g/mol
LogP8.78
Rot. Bonds5

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

tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate (PubChem CID 178053352) has the molecular formula C37H43ClFN7O4 and a molecular weight of 704.25 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate
PubChem CID178053352
Molecular FormulaC37H43ClFN7O4
Molecular Weight704.25 g/mol
Exact Mass703.30
IUPAC Nametert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate
SMILESCc1ccc(C(C)n2cc(-c3c(F)ccc4c3ncn4C(=O)OC(C)(C)C)c3c(N4CCCCC4NC(=O)OC(C)(C)C)c(Cl)cnc32)nc1
InChIInChI=1S/C37H43ClFN7O4/c1-21-12-14-26(40-17-21)22(2)45-19-23(29-25(39)13-15-27-31(29)42-20-46(27)35(48)50-37(6,7)8)30-32(24(38)18-41-33(30)45)44-16-10-9-11-28(44)43-34(47)49-36(3,4)5/h12-15,17-20,22,28H,9-11,16H2,1-8H3,(H,43,47)
InChIKeyTZHHTCJUYOXKCT-UHFFFAOYSA-N
XLogP8.78
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.25
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[4-(5-Chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684090
3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(1-fluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684171
3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(2-fluorophenyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684198
3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684200
3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684201
3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684202
3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684232
3-{6-(5-Chloropyridin-3-yl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one (enantiomer 1)
CID 134819689
3-{6-(5-Chloropyridin-3-yl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one (enantiomer 1)
CID 134819703
3-{6-(5-Chloropyridin-3-yl)-8-[1-fluoro-1-(3-fluoropyridin-2-yl)ethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one (enantiomer 1)
CID 134819713
3-{4-(5-chloropyridin-3-yl)-6-[(1R or S)-1-fluoro-1-(3-fluoropyridin-2-yl)ethyl]-5-[(trans-4-methylcyclohexyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl}-1,2,4-oxadiazol-5(4H)-one (Enantiomer 1)
CID 138404115
Tert-butyl 4-[4-[6-chloro-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 57398409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate (CID 178053352) is tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate is Cc1ccc(C(C)n2cc(-c3c(F)ccc4c3ncn4C(=O)OC(C)(C)C)c3c(N4CCCCC4NC(=O)OC(C)(C)C)c(Cl)cnc32)nc1.
What is the InChIKey of tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate?
The InChIKey is TZHHTCJUYOXKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClFN7O4/c1-21-12-14-26(40-17-21)22(2)45-19-23(29-25(39)13-15-27-31(29)42-20-46(27)35(48)50-37(6,7)8)30-32(24(38)18-41-33(30)45)44-16-10-9-11-28(44)43-34(47)49-36(3,4)5/h12-15,17-20,22,28H,9-11,16H2,1-8H3,(H,43,47).
What are the key properties of tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate?
tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate has a molecular weight of 704.25 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 178053352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).