tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate

C42H45FN6O4S — CID 90030387

IUPACtert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4cccc(NC5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc32)cc1
InChIInChI=1S/C42H45FN6O4S/c1-27-13-15-36(16-14-27)54(51,52)49-26-38(39-28(2)46-48(29(39)3)25-30-9-7-11-33(43)21-30)37-23-32(24-44-40(37)49)31-10-8-12-35(22-31)45-34-17-19-47(20-18-34)41(50)53-42(4,5)6/h7-16,21-24,26,34,45H,17-20,25H2,1-6H3
InChIKeyJHCADVAOYNKKTJ-UHFFFAOYSA-N
MW748.93 g/mol
LogP8.73
Rot. Bonds8

About tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate (PubChem CID 90030387) has the molecular formula C42H45FN6O4S and a molecular weight of 748.93 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate
PubChem CID90030387
Molecular FormulaC42H45FN6O4S
Molecular Weight748.93 g/mol
Exact Mass748.32
IUPAC Nametert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4cccc(NC5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc32)cc1
InChIInChI=1S/C42H45FN6O4S/c1-27-13-15-36(16-14-27)54(51,52)49-26-38(39-28(2)46-48(29(39)3)25-30-9-7-11-33(43)21-30)37-23-32(24-44-40(37)49)31-10-8-12-35(22-31)45-34-17-19-47(20-18-34)41(50)53-42(4,5)6/h7-16,21-24,26,34,45H,17-20,25H2,1-6H3
InChIKeyJHCADVAOYNKKTJ-UHFFFAOYSA-N
XLogP8.73
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate (CID 90030387) is tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4cccc(NC5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate?
The InChIKey is JHCADVAOYNKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN6O4S/c1-27-13-15-36(16-14-27)54(51,52)49-26-38(39-28(2)46-48(29(39)3)25-30-9-7-11-33(43)21-30)37-23-32(24-44-40(37)49)31-10-8-12-35(22-31)45-34-17-19-47(20-18-34)41(50)53-42(4,5)6/h7-16,21-24,26,34,45H,17-20,25H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate has a molecular weight of 748.93 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 90030387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).