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

C41H43FN6O4S — CID 90030874

IUPACtert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C41H43FN6O4S/c1-27-10-16-35(17-11-27)53(50,51)48-26-37(38-28(2)44-47(29(38)3)25-30-8-7-9-33(42)22-30)36-23-32(24-43-39(36)48)31-12-14-34(15-13-31)45-18-20-46(21-19-45)40(49)52-41(4,5)6/h7-17,22-24,26H,18-21,25H2,1-6H3
InChIKeyHJEFRZPWJYYKJE-UHFFFAOYSA-N
MW734.90 g/mol
LogP7.97
Rot. Bonds7

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

tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 90030874) has the molecular formula C41H43FN6O4S and a molecular weight of 734.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID90030874
Molecular FormulaC41H43FN6O4S
Molecular Weight734.90 g/mol
Exact Mass734.31
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C41H43FN6O4S/c1-27-10-16-35(17-11-27)53(50,51)48-26-37(38-28(2)44-47(29(38)3)25-30-8-7-9-33(42)22-30)36-23-32(24-43-39(36)48)31-12-14-34(15-13-31)45-18-20-46(21-19-45)40(49)52-41(4,5)6/h7-17,22-24,26H,18-21,25H2,1-6H3
InChIKeyHJEFRZPWJYYKJE-UHFFFAOYSA-N
XLogP7.97
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 90030874) is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is HJEFRZPWJYYKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43FN6O4S/c1-27-10-16-35(17-11-27)53(50,51)48-26-37(38-28(2)44-47(29(38)3)25-30-8-7-9-33(42)22-30)36-23-32(24-43-39(36)48)31-12-14-34(15-13-31)45-18-20-46(21-19-45)40(49)52-41(4,5)6/h7-17,22-24,26H,18-21,25H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 734.90 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90030874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).