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

C22H16F4N4O3S — CID 175540646

IUPAC2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide
SMILESNC(=O)c1cc(Cc2ccnc(N=S(=O)=O)c2F)c(F)c(F)c1Nc1ccc(C2CC2)cc1F
InChIInChI=1S/C22H16F4N4O3S/c23-15-9-11(10-1-2-10)3-4-16(15)29-20-14(21(27)31)8-13(17(24)19(20)26)7-12-5-6-28-22(18(12)25)30-34(32)33/h3-6,8-10,29H,1-2,7H2,(H2,27,31)
InChIKeyMPLPLHQKRUCRND-UHFFFAOYSA-N
MW492.45 g/mol
LogP4.64
Rot. Bonds7

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

2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide (PubChem CID 175540646) has the molecular formula C22H16F4N4O3S and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide
PubChem CID175540646
Molecular FormulaC22H16F4N4O3S
Molecular Weight492.45 g/mol
Exact Mass492.09
IUPAC Name2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide
SMILESNC(=O)c1cc(Cc2ccnc(N=S(=O)=O)c2F)c(F)c(F)c1Nc1ccc(C2CC2)cc1F
InChIInChI=1S/C22H16F4N4O3S/c23-15-9-11(10-1-2-10)3-4-16(15)29-20-14(21(27)31)8-13(17(24)19(20)26)7-12-5-6-28-22(18(12)25)30-34(32)33/h3-6,8-10,29H,1-2,7H2,(H2,27,31)
InChIKeyMPLPLHQKRUCRND-UHFFFAOYSA-N
XLogP4.64
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(sulfonylamino)-4-pyridinyl]methyl]benzamide?
The IUPAC name of 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide (CID 175540646) is 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide.
What is the SMILES notation for 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide?
The canonical SMILES for 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide is NC(=O)c1cc(Cc2ccnc(N=S(=O)=O)c2F)c(F)c(F)c1Nc1ccc(C2CC2)cc1F.
What is the InChIKey of 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide?
The InChIKey is MPLPLHQKRUCRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3S/c23-15-9-11(10-1-2-10)3-4-16(15)29-20-14(21(27)31)8-13(17(24)19(20)26)7-12-5-6-28-22(18(12)25)30-34(32)33/h3-6,8-10,29H,1-2,7H2,(H2,27,31).
What are the key properties of 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide?
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide has a molecular weight of 492.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide is sourced from PubChem (CID 175540646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).