4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one

C32H27F2N5O5S2 — CID 135251899

IUPAC4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C)c3)cc3c(-c4cc(S(C)(=O)=O)ccc4Nc4ccc(F)cc4F)cn(C)c(=O)c32)cc1
InChIInChI=1S/C32H27F2N5O5S2/c1-19-5-8-22(9-6-19)46(43,44)39-30(20-16-35-38(3)17-20)15-25-26(18-37(2)32(40)31(25)39)24-14-23(45(4,41)42)10-12-28(24)36-29-11-7-21(33)13-27(29)34/h5-18,36H,1-4H3
InChIKeyMMMYIAWPAOSCHB-UHFFFAOYSA-N
MW663.73 g/mol
LogP5.38
Rot. Bonds7

About 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one

4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135251899) has the molecular formula C32H27F2N5O5S2 and a molecular weight of 663.73 g/mol. Its IUPAC name is 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one
PubChem CID135251899
Molecular FormulaC32H27F2N5O5S2
Molecular Weight663.73 g/mol
Exact Mass663.14
IUPAC Name4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C)c3)cc3c(-c4cc(S(C)(=O)=O)ccc4Nc4ccc(F)cc4F)cn(C)c(=O)c32)cc1
InChIInChI=1S/C32H27F2N5O5S2/c1-19-5-8-22(9-6-19)46(43,44)39-30(20-16-35-38(3)17-20)15-25-26(18-37(2)32(40)31(25)39)24-14-23(45(4,41)42)10-12-28(24)36-29-11-7-21(33)13-27(29)34/h5-18,36H,1-4H3
InChIKeyMMMYIAWPAOSCHB-UHFFFAOYSA-N
XLogP5.38
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one (CID 135251899) is 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C)c3)cc3c(-c4cc(S(C)(=O)=O)ccc4Nc4ccc(F)cc4F)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is MMMYIAWPAOSCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O5S2/c1-19-5-8-22(9-6-19)46(43,44)39-30(20-16-35-38(3)17-20)15-25-26(18-37(2)32(40)31(25)39)24-14-23(45(4,41)42)10-12-28(24)36-29-11-7-21(33)13-27(29)34/h5-18,36H,1-4H3.
What are the key properties of 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 663.73 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluoroanilino)-5-methylsulfonylphenyl]-6-methyl-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135251899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).