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

C43H47N7O5S — CID 90031058

IUPACtert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cccc(Cn2nc(C)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)c2C)c1
InChIInChI=1S/C43H47N7O5S/c1-28-11-17-37(18-12-28)56(53,54)50-27-39(40-29(2)46-49(30(40)3)26-32-9-8-10-35(23-32)45-31(4)51)38-24-34(25-44-41(38)50)33-13-15-36(16-14-33)47-19-21-48(22-20-47)42(52)55-43(5,6)7/h8-18,23-25,27H,19-22,26H2,1-7H3,(H,45,51)
InChIKeyJFXJWRSDKHCIBF-UHFFFAOYSA-N
MW773.96 g/mol
LogP7.79
Rot. Bonds8

About tert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)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-acetamidophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 90031058) has the molecular formula C43H47N7O5S and a molecular weight of 773.96 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)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-acetamidophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID90031058
Molecular FormulaC43H47N7O5S
Molecular Weight773.96 g/mol
Exact Mass773.34
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cccc(Cn2nc(C)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)c2C)c1
InChIInChI=1S/C43H47N7O5S/c1-28-11-17-37(18-12-28)56(53,54)50-27-39(40-29(2)46-49(30(40)3)26-32-9-8-10-35(23-32)45-31(4)51)38-24-34(25-44-41(38)50)33-13-15-36(16-14-33)47-19-21-48(22-20-47)42(52)55-43(5,6)7/h8-18,23-25,27H,19-22,26H2,1-7H3,(H,45,51)
InChIKeyJFXJWRSDKHCIBF-UHFFFAOYSA-N
XLogP7.79
TPSA131.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.96
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)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-acetamidophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 90031058) is tert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)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-acetamidophenyl)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-acetamidophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is CC(=O)Nc1cccc(Cn2nc(C)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)c2C)c1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is JFXJWRSDKHCIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N7O5S/c1-28-11-17-37(18-12-28)56(53,54)50-27-39(40-29(2)46-49(30(40)3)26-32-9-8-10-35(23-32)45-31(4)51)38-24-34(25-44-41(38)50)33-13-15-36(16-14-33)47-19-21-48(22-20-47)42(52)55-43(5,6)7/h8-18,23-25,27H,19-22,26H2,1-7H3,(H,45,51).
What are the key properties of tert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)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-acetamidophenyl)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 773.96 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[(3-acetamidophenyl)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 90031058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).