4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one

C19H22F3N5O3 — CID 102564440

IUPAC4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one
SMILESCc1cc(C)n(CC2CCCO2)c(=O)c1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C19H22F3N5O3/c1-11-8-12(2)27(9-13-4-3-7-30-13)17(29)15(11)16(28)25-5-6-26-14(10-25)23-24-18(26)19(20,21)22/h8,13H,3-7,9-10H2,1-2H3
InChIKeyXBFKUWPYXGMVDZ-UHFFFAOYSA-N
MW425.41 g/mol
LogP1.91
Rot. Bonds3

About 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one

4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one (PubChem CID 102564440) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one
PubChem CID102564440
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one
SMILESCc1cc(C)n(CC2CCCO2)c(=O)c1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C19H22F3N5O3/c1-11-8-12(2)27(9-13-4-3-7-30-13)17(29)15(11)16(28)25-5-6-26-14(10-25)23-24-18(26)19(20,21)22/h8,13H,3-7,9-10H2,1-2H3
InChIKeyXBFKUWPYXGMVDZ-UHFFFAOYSA-N
XLogP1.91
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one?
The IUPAC name of 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one (CID 102564440) is 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one is Cc1cc(C)n(CC2CCCO2)c(=O)c1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one?
The InChIKey is XBFKUWPYXGMVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-11-8-12(2)27(9-13-4-3-7-30-13)17(29)15(11)16(28)25-5-6-26-14(10-25)23-24-18(26)19(20,21)22/h8,13H,3-7,9-10H2,1-2H3.
What are the key properties of 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one?
4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one has a molecular weight of 425.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one is sourced from PubChem (CID 102564440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).