methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate

C30H26F2N4O7S2 — CID 155072115

IUPACmethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)cc2F)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1CS(C)(=O)=O
InChIInChI=1S/C30H26F2N4O7S2/c1-17-5-7-20(8-6-17)45(41,42)36-10-9-21-24(15-35(2)29(37)27(21)36)23-11-18(16-44(4,39)40)22(30(38)43-3)13-26(23)34-28-25(32)12-19(31)14-33-28/h5-15H,16H2,1-4H3,(H,33,34)
InChIKeyANHQYWFTUFKFJQ-UHFFFAOYSA-N
MW656.69 g/mol
LogP4.30
Rot. Bonds8

About methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate

methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate (PubChem CID 155072115) has the molecular formula C30H26F2N4O7S2 and a molecular weight of 656.69 g/mol. Its IUPAC name is methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate
PubChem CID155072115
Molecular FormulaC30H26F2N4O7S2
Molecular Weight656.69 g/mol
Exact Mass656.12
IUPAC Namemethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)cc2F)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1CS(C)(=O)=O
InChIInChI=1S/C30H26F2N4O7S2/c1-17-5-7-20(8-6-17)45(41,42)36-10-9-21-24(15-35(2)29(37)27(21)36)23-11-18(16-44(4,39)40)22(30(38)43-3)13-26(23)34-28-25(32)12-19(31)14-33-28/h5-15H,16H2,1-4H3,(H,33,34)
InChIKeyANHQYWFTUFKFJQ-UHFFFAOYSA-N
XLogP4.30
TPSA146.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.69
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate?
The IUPAC name of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate (CID 155072115) is methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate is COC(=O)c1cc(Nc2ncc(F)cc2F)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1CS(C)(=O)=O.
What is the InChIKey of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate?
The InChIKey is ANHQYWFTUFKFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O7S2/c1-17-5-7-20(8-6-17)45(41,42)36-10-9-21-24(15-35(2)29(37)27(21)36)23-11-18(16-44(4,39)40)22(30(38)43-3)13-26(23)34-28-25(32)12-19(31)14-33-28/h5-15H,16H2,1-4H3,(H,33,34).
What are the key properties of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate?
methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate has a molecular weight of 656.69 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 155072115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).