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

C41H42F2N6O4S — CID 90030689

IUPACtert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)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(Cc4cc(F)cc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C41H42F2N6O4S/c1-26-7-13-35(14-8-26)54(51,52)49-25-37(38-27(2)45-48(28(38)3)24-29-19-32(42)22-33(43)20-29)36-21-31(23-44-39(36)49)30-9-11-34(12-10-30)46-15-17-47(18-16-46)40(50)53-41(4,5)6/h7-14,19-23,25H,15-18,24H2,1-6H3
InChIKeyXRTNVUQPIHJZSI-UHFFFAOYSA-N
MW752.89 g/mol
LogP8.11
Rot. Bonds7

About tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 90030689) has the molecular formula C41H42F2N6O4S and a molecular weight of 752.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID90030689
Molecular FormulaC41H42F2N6O4S
Molecular Weight752.89 g/mol
Exact Mass752.30
IUPAC Nametert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)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(Cc4cc(F)cc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C41H42F2N6O4S/c1-26-7-13-35(14-8-26)54(51,52)49-25-37(38-27(2)45-48(28(38)3)24-29-19-32(42)22-33(43)20-29)36-21-31(23-44-39(36)49)30-9-11-34(12-10-30)46-15-17-47(18-16-46)40(50)53-41(4,5)6/h7-14,19-23,25H,15-18,24H2,1-6H3
InChIKeyXRTNVUQPIHJZSI-UHFFFAOYSA-N
XLogP8.11
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.89
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 90030689) is tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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(Cc4cc(F)cc(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-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is XRTNVUQPIHJZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F2N6O4S/c1-26-7-13-35(14-8-26)54(51,52)49-25-37(38-27(2)45-48(28(38)3)24-29-19-32(42)22-33(43)20-29)36-21-31(23-44-39(36)49)30-9-11-34(12-10-30)46-15-17-47(18-16-46)40(50)53-41(4,5)6/h7-14,19-23,25H,15-18,24H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 752.89 g/mol, XLogP of 8.11, 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-[(3,5-difluorophenyl)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 90030689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).