2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide

C23H21F4N5O3S — CID 156808716

IUPAC2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
SMILESCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F
InChIInChI=1S/C23H21F4N5O3S/c1-29-36(34,35)32-23-19(26)13(6-7-30-23)8-14-9-15(22(28)33)21(20(27)18(14)25)31-17-5-4-12(10-16(17)24)11-2-3-11/h4-7,9-11,29,31H,2-3,8H2,1H3,(H2,28,33)(H,30,32)
InChIKeyHKCOWFAZOPDVRG-UHFFFAOYSA-N
MW523.51 g/mol
LogP3.82
Rot. Bonds9

About 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide

2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide (PubChem CID 156808716) has the molecular formula C23H21F4N5O3S and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
PubChem CID156808716
Molecular FormulaC23H21F4N5O3S
Molecular Weight523.51 g/mol
Exact Mass523.13
IUPAC Name2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
SMILESCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F
InChIInChI=1S/C23H21F4N5O3S/c1-29-36(34,35)32-23-19(26)13(6-7-30-23)8-14-9-15(22(28)33)21(20(27)18(14)25)31-17-5-4-12(10-16(17)24)11-2-3-11/h4-7,9-11,29,31H,2-3,8H2,1H3,(H2,28,33)(H,30,32)
InChIKeyHKCOWFAZOPDVRG-UHFFFAOYSA-N
XLogP3.82
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?
The IUPAC name of 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide (CID 156808716) is 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide.
What is the SMILES notation for 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?
The canonical SMILES for 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide is CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F.
What is the InChIKey of 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?
The InChIKey is HKCOWFAZOPDVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3S/c1-29-36(34,35)32-23-19(26)13(6-7-30-23)8-14-9-15(22(28)33)21(20(27)18(14)25)31-17-5-4-12(10-16(17)24)11-2-3-11/h4-7,9-11,29,31H,2-3,8H2,1H3,(H2,28,33)(H,30,32).
What are the key properties of 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide?
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide has a molecular weight of 523.51 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide is sourced from PubChem (CID 156808716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).