3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide

C25H25F4N5O4S — CID 167289383

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide

3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide (PubChem CID 167289383) has the molecular formula C25H25F4N5O4S and a molecular weight of 567.57 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
• PubChem CID: 167289383
• Molecular Formula: C25H25F4N5O4S
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.16
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
• SMILES: Cc1ccc(Nc2c(C(N)=O)cc(Cc3ccnc(NS(=O)(=O)NC4CCOCC4)c3F)c(F)c2F)c(F)c1
• InChI: InChI=1S/C25H25F4N5O4S/c1-13-2-3-19(18(26)10-13)32-23-17(24(30)35)12-15(20(27)22(23)29)11-14-4-7-31-25(21(14)28)34-39(36,37)33-16-5-8-38-9-6-16/h2-4,7,10,12,16,32-33H,5-6,8-9,11H2,1H3,(H2,30,35)(H,31,34)
• InChIKey: SRNCBTXWYALVFW-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 135.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide (CID 167289383) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide is Cc1ccc(Nc2c(C(N)=O)cc(Cc3ccnc(NS(=O)(=O)NC4CCOCC4)c3F)c(F)c2F)c(F)c1.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide?

The InChIKey is SRNCBTXWYALVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O4S/c1-13-2-3-19(18(26)10-13)32-23-17(24(30)35)12-15(20(27)22(23)29)11-14-4-7-31-25(21(14)28)34-39(36,37)33-16-5-8-38-9-6-16/h2-4,7,10,12,16,32-33H,5-6,8-9,11H2,1H3,(H2,30,35)(H,31,34).

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide?

3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide has a molecular weight of 567.57 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide is sourced from PubChem (CID 167289383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).