4-(1,3-dihydroxypropan-2-yl)-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

C42H34F8N6O8 — CID 160557386

IUPAC4-(1,3-dihydroxypropan-2-yl)-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
SMILESNC(=O)c1cn(C(CO)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1.NC(=O)c1cn(CC(O)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1
InChIInChI=1S/2C21H17F4N3O4/c22-15-6-2-5-14(21(23,24)25)17(15)11-3-1-4-12(7-11)18-20(32)28(13(9-29)10-30)8-16(27-18)19(26)31;22-15-6-2-5-14(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/h1-8,13,29-30H,9-10H2,(H2,26,31);1-7,9,13,29-30H,8,10H2,(H2,26,31)
InChIKeyQYWBABPULLJAJF-UHFFFAOYSA-N
MW902.75 g/mol
LogP4.55
Rot. Bonds12

About 4-(1,3-dihydroxypropan-2-yl)-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

4-(1,3-dihydroxypropan-2-yl)-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 160557386) has the molecular formula C42H34F8N6O8 and a molecular weight of 902.75 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-yl)-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.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-yl)-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 CID160557386
Molecular FormulaC42H34F8N6O8
Molecular Weight902.75 g/mol
Exact Mass902.23
IUPAC Name4-(1,3-dihydroxypropan-2-yl)-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
SMILESNC(=O)c1cn(C(CO)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1.NC(=O)c1cn(CC(O)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1
InChIInChI=1S/2C21H17F4N3O4/c22-15-6-2-5-14(21(23,24)25)17(15)11-3-1-4-12(7-11)18-20(32)28(13(9-29)10-30)8-16(27-18)19(26)31;22-15-6-2-5-14(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/h1-8,13,29-30H,9-10H2,(H2,26,31);1-7,9,13,29-30H,8,10H2,(H2,26,31)
InChIKeyQYWBABPULLJAJF-UHFFFAOYSA-N
XLogP4.55
TPSA236.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.75
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-(1,3-dihydroxypropan-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-yl)-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?
The IUPAC name of 4-(1,3-dihydroxypropan-2-yl)-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 (CID 160557386) is 4-(1,3-dihydroxypropan-2-yl)-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.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-yl)-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?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-yl)-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 is NC(=O)c1cn(C(CO)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1.NC(=O)c1cn(CC(O)CO)c(=O)c(-c2cccc(-c3c(F)cccc3C(F)(F)F)c2)n1.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-yl)-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?
The InChIKey is QYWBABPULLJAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17F4N3O4/c22-15-6-2-5-14(21(23,24)25)17(15)11-3-1-4-12(7-11)18-20(32)28(13(9-29)10-30)8-16(27-18)19(26)31;22-15-6-2-5-14(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/h1-8,13,29-30H,9-10H2,(H2,26,31);1-7,9,13,29-30H,8,10H2,(H2,26,31).
What are the key properties of 4-(1,3-dihydroxypropan-2-yl)-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?
4-(1,3-dihydroxypropan-2-yl)-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 902.75 g/mol, XLogP of 4.55, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-yl)-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 is sourced from PubChem (CID 160557386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).