4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide

C21H17F4N3O4 — CID 59842429

IUPAC4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide
SMILESNC(=O)c1cn(CC(O)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1
InChIInChI=1S/C21H17F4N3O4/c22-15-6-2-5-14(21(23,24)25)17(15)11-3-1-4-12(7-11)18-20(32)28(8-13(30)10-29)9-16(27-18)19(26)31/h1-7,9,13,29-30H,8,10H2,(H2,26,31)
InChIKeyIQEGNOLWKIYSBC-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.19
Rot. Bonds6

About 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide

4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide (PubChem CID 59842429) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide
PubChem CID59842429
Molecular FormulaC21H17F4N3O4
Molecular Weight451.38 g/mol
Exact Mass451.12
IUPAC Name4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide
SMILESNC(=O)c1cn(CC(O)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1
InChIInChI=1S/C21H17F4N3O4/c22-15-6-2-5-14(21(23,24)25)17(15)11-3-1-4-12(7-11)18-20(32)28(8-13(30)10-29)9-16(27-18)19(26)31/h1-7,9,13,29-30H,8,10H2,(H2,26,31)
InChIKeyIQEGNOLWKIYSBC-UHFFFAOYSA-N
XLogP2.19
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide?
The IUPAC name of 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide (CID 59842429) is 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide?
The canonical SMILES for 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide is NC(=O)c1cn(CC(O)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide?
The InChIKey is IQEGNOLWKIYSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c22-15-6-2-5-14(21(23,24)25)17(15)11-3-1-4-12(7-11)18-20(32)28(8-13(30)10-29)9-16(27-18)19(26)31/h1-7,9,13,29-30H,8,10H2,(H2,26,31).
What are the key properties of 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide?
4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide has a molecular weight of 451.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)-6-[3-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]-5-oxopyrazine-2-carboxamide is sourced from PubChem (CID 59842429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).