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

C42H43F3N6O5S — CID 118523950

IUPACtert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-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(OC(F)(F)F)c4)c3C)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C42H43F3N6O5S/c1-27-10-16-35(17-11-27)57(53,54)51-26-37(38-28(2)47-50(29(38)3)25-30-8-7-9-34(22-30)55-42(43,44)45)36-23-32(24-46-39(36)51)31-12-14-33(15-13-31)48-18-20-49(21-19-48)40(52)56-41(4,5)6/h7-17,22-24,26H,18-21,25H2,1-6H3
InChIKeyQNGOYVNTOPPLHR-UHFFFAOYSA-N
MW800.90 g/mol
LogP8.73
Rot. Bonds8

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

tert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118523950) has the molecular formula C42H43F3N6O5S and a molecular weight of 800.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID118523950
Molecular FormulaC42H43F3N6O5S
Molecular Weight800.90 g/mol
Exact Mass800.30
IUPAC Nametert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-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(OC(F)(F)F)c4)c3C)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C42H43F3N6O5S/c1-27-10-16-35(17-11-27)57(53,54)51-26-37(38-28(2)47-50(29(38)3)25-30-8-7-9-34(22-30)55-42(43,44)45)36-23-32(24-46-39(36)51)31-12-14-33(15-13-31)48-18-20-49(21-19-48)40(52)56-41(4,5)6/h7-17,22-24,26H,18-21,25H2,1-6H3
InChIKeyQNGOYVNTOPPLHR-UHFFFAOYSA-N
XLogP8.73
TPSA111.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.90
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-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-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-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-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 118523950) is tert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-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-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-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-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-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(OC(F)(F)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-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is QNGOYVNTOPPLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3N6O5S/c1-27-10-16-35(17-11-27)57(53,54)51-26-37(38-28(2)47-50(29(38)3)25-30-8-7-9-34(22-30)55-42(43,44)45)36-23-32(24-46-39(36)51)31-12-14-33(15-13-31)48-18-20-49(21-19-48)40(52)56-41(4,5)6/h7-17,22-24,26H,18-21,25H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 800.90 g/mol, XLogP of 8.73, 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-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118523950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).