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

C42H45FN6O5S — CID 90030785

IUPACtert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4cccc(F)c4)c2C)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C42H45FN6O5S/c1-27-11-14-34(15-12-27)55(51,52)49-26-36(39-28(2)45-48(29(39)3)25-30-9-8-10-33(43)21-30)35-22-32(24-44-40(35)49)31-13-16-37(38(23-31)53-7)46-17-19-47(20-18-46)41(50)54-42(4,5)6/h8-16,21-24,26H,17-20,25H2,1-7H3
InChIKeyPOZPIJJITQGMPI-UHFFFAOYSA-N
MW764.92 g/mol
LogP7.98
Rot. Bonds8

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]-2-methoxyphenyl]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]-2-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 90030785) has the molecular formula C42H45FN6O5S and a molecular weight of 764.92 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]-2-methoxyphenyl]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]-2-methoxyphenyl]piperazine-1-carboxylate
PubChem CID90030785
Molecular FormulaC42H45FN6O5S
Molecular Weight764.92 g/mol
Exact Mass764.32
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]-2-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4cccc(F)c4)c2C)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C42H45FN6O5S/c1-27-11-14-34(15-12-27)55(51,52)49-26-36(39-28(2)45-48(29(39)3)25-30-9-8-10-33(43)21-30)35-22-32(24-44-40(35)49)31-13-16-37(38(23-31)53-7)46-17-19-47(20-18-46)41(50)54-42(4,5)6/h8-16,21-24,26H,17-20,25H2,1-7H3
InChIKeyPOZPIJJITQGMPI-UHFFFAOYSA-N
XLogP7.98
TPSA111.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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]-2-methoxyphenyl]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]-2-methoxyphenyl]piperazine-1-carboxylate (CID 90030785) 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]-2-methoxyphenyl]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]-2-methoxyphenyl]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]-2-methoxyphenyl]piperazine-1-carboxylate is COc1cc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4cccc(F)c4)c2C)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C(=O)OC(C)(C)C)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]-2-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is POZPIJJITQGMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN6O5S/c1-27-11-14-34(15-12-27)55(51,52)49-26-36(39-28(2)45-48(29(39)3)25-30-9-8-10-33(43)21-30)35-22-32(24-44-40(35)49)31-13-16-37(38(23-31)53-7)46-17-19-47(20-18-46)41(50)54-42(4,5)6/h8-16,21-24,26H,17-20,25H2,1-7H3.
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]-2-methoxyphenyl]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]-2-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 764.92 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]-2-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90030785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).