N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide

C32H27F2N5O5S2 — CID 90030463

IUPACN-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(-c2cnc3c(c2)c(-c2cnn(Cc4cc(F)ccc4F)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C32H27F2N5O5S2/c1-20-4-8-26(9-5-20)46(42,43)39-19-28(24-16-36-38(18-24)17-23-12-25(33)7-10-29(23)34)27-13-22(15-35-32(27)39)21-6-11-31(44-2)30(14-21)37-45(3,40)41/h4-16,18-19,37H,17H2,1-3H3
InChIKeyWOYNEUKFGPMKSJ-UHFFFAOYSA-N
MW663.73 g/mol
LogP5.82
Rot. Bonds9

About N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 90030463) has the molecular formula C32H27F2N5O5S2 and a molecular weight of 663.73 g/mol. Its IUPAC name is N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID90030463
Molecular FormulaC32H27F2N5O5S2
Molecular Weight663.73 g/mol
Exact Mass663.14
IUPAC NameN-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(-c2cnc3c(c2)c(-c2cnn(Cc4cc(F)ccc4F)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C32H27F2N5O5S2/c1-20-4-8-26(9-5-20)46(42,43)39-19-28(24-16-36-38(18-24)17-23-12-25(33)7-10-29(23)34)27-13-22(15-35-32(27)39)21-6-11-31(44-2)30(14-21)37-45(3,40)41/h4-16,18-19,37H,17H2,1-3H3
InChIKeyWOYNEUKFGPMKSJ-UHFFFAOYSA-N
XLogP5.82
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide (CID 90030463) is N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(-c2cnc3c(c2)c(-c2cnn(Cc4cc(F)ccc4F)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide?
The InChIKey is WOYNEUKFGPMKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O5S2/c1-20-4-8-26(9-5-20)46(42,43)39-19-28(24-16-36-38(18-24)17-23-12-25(33)7-10-29(23)34)27-13-22(15-35-32(27)39)21-6-11-31(44-2)30(14-21)37-45(3,40)41/h4-16,18-19,37H,17H2,1-3H3.
What are the key properties of N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide?
N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 663.73 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 90030463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).