2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

C24H18F2N4O4S2 — CID 139269773

IUPAC2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H18F2N4O4S2/c1-30-12-15-7-13(10-27-22(15)24(30)31)19-4-5-20(35-19)14-8-18(23(34-2)28-11-14)29-36(32,33)21-6-3-16(25)9-17(21)26/h3-11,29H,12H2,1-2H3
InChIKeyZYYGNLSPUWSHQW-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.55
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 139269773) has the molecular formula C24H18F2N4O4S2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID139269773
Molecular FormulaC24H18F2N4O4S2
Molecular Weight528.56 g/mol
Exact Mass528.07
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H18F2N4O4S2/c1-30-12-15-7-13(10-27-22(15)24(30)31)19-4-5-20(35-19)14-8-18(23(34-2)28-11-14)29-36(32,33)21-6-3-16(25)9-17(21)26/h3-11,29H,12H2,1-2H3
InChIKeyZYYGNLSPUWSHQW-UHFFFAOYSA-N
XLogP4.55
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (CID 139269773) is 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZYYGNLSPUWSHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O4S2/c1-30-12-15-7-13(10-27-22(15)24(30)31)19-4-5-20(35-19)14-8-18(23(34-2)28-11-14)29-36(32,33)21-6-3-16(25)9-17(21)26/h3-11,29H,12H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 528.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 139269773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).