tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C41H40F2N6O6S2 — CID 118523958

IUPACtert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4cc(F)cc(F)c4)n3)c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c(NS(C)(=O)=O)c4)cnc32)cc1
InChIInChI=1S/C41H40F2N6O6S2/c1-26-6-9-33(10-7-26)57(53,54)49-25-36(37-14-17-48(45-37)24-27-18-31(42)22-32(43)19-27)35-20-30(23-44-39(35)49)29-8-11-34(38(21-29)46-56(5,51)52)28-12-15-47(16-13-28)40(50)55-41(2,3)4/h6-12,14,17-23,25,46H,13,15-16,24H2,1-5H3
InChIKeyOBHYVUUYOAIYRO-UHFFFAOYSA-N
MW814.94 g/mol
LogP7.83
Rot. Bonds9

About tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118523958) has the molecular formula C41H40F2N6O6S2 and a molecular weight of 814.94 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118523958
Molecular FormulaC41H40F2N6O6S2
Molecular Weight814.94 g/mol
Exact Mass814.24
IUPAC Nametert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4cc(F)cc(F)c4)n3)c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c(NS(C)(=O)=O)c4)cnc32)cc1
InChIInChI=1S/C41H40F2N6O6S2/c1-26-6-9-33(10-7-26)57(53,54)49-25-36(37-14-17-48(45-37)24-27-18-31(42)22-32(43)19-27)35-20-30(23-44-39(35)49)29-8-11-34(38(21-29)46-56(5,51)52)28-12-15-47(16-13-28)40(50)55-41(2,3)4/h6-12,14,17-23,25,46H,13,15-16,24H2,1-5H3
InChIKeyOBHYVUUYOAIYRO-UHFFFAOYSA-N
XLogP7.83
TPSA145.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-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]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118523958) is tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4cc(F)cc(F)c4)n3)c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c(NS(C)(=O)=O)c4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OBHYVUUYOAIYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F2N6O6S2/c1-26-6-9-33(10-7-26)57(53,54)49-25-36(37-14-17-48(45-37)24-27-18-31(42)22-32(43)19-27)35-20-30(23-44-39(35)49)29-8-11-34(38(21-29)46-56(5,51)52)28-12-15-47(16-13-28)40(50)55-41(2,3)4/h6-12,14,17-23,25,46H,13,15-16,24H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 814.94 g/mol, XLogP of 7.83, 9 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-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118523958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).