5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C25H20F3N5O2 — CID 160931837

IUPAC5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(F)c(F)c3)ccc2F)n1
InChIInChI=1S/C25H20F3N5O2/c1-14(2)33-13-29-32-24(33)21-4-3-5-23(30-21)31-25(35)17-10-15(6-8-18(17)26)11-22(34)16-7-9-19(27)20(28)12-16/h3-10,12-14H,11H2,1-2H3,(H,30,31,35)
InChIKeySWTAYMMWRYHRMQ-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.02
Rot. Bonds7

About 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 160931837) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID160931837
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(F)c(F)c3)ccc2F)n1
InChIInChI=1S/C25H20F3N5O2/c1-14(2)33-13-29-32-24(33)21-4-3-5-23(30-21)31-25(35)17-10-15(6-8-18(17)26)11-22(34)16-7-9-19(27)20(28)12-16/h3-10,12-14H,11H2,1-2H3,(H,30,31,35)
InChIKeySWTAYMMWRYHRMQ-UHFFFAOYSA-N
XLogP5.02
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 160931837) is 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(F)c(F)c3)ccc2F)n1.
What is the InChIKey of 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is SWTAYMMWRYHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-14(2)33-13-29-32-24(33)21-4-3-5-23(30-21)31-25(35)17-10-15(6-8-18(17)26)11-22(34)16-7-9-19(27)20(28)12-16/h3-10,12-14H,11H2,1-2H3,(H,30,31,35).
What are the key properties of 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 479.46 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 160931837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).