5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C18H20F4N6O2 — CID 142587521

IUPAC5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCN1Cc2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C18H20F4N6O2/c1-25-9-13(16(29)26-5-4-12(19)8-26)28-15(10-25)24-27(17(28)30)7-11-2-3-14(23-6-11)18(20,21)22/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13?/m0/s1
InChIKeySTBRWPCJRRIAOW-UEWDXFNNSA-N
MW428.39 g/mol
LogP1.06
Rot. Bonds3

About 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587521) has the molecular formula C18H20F4N6O2 and a molecular weight of 428.39 g/mol. Its IUPAC name is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587521
Molecular FormulaC18H20F4N6O2
Molecular Weight428.39 g/mol
Exact Mass428.16
IUPAC Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCN1Cc2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C18H20F4N6O2/c1-25-9-13(16(29)26-5-4-12(19)8-26)28-15(10-25)24-27(17(28)30)7-11-2-3-14(23-6-11)18(20,21)22/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13?/m0/s1
InChIKeySTBRWPCJRRIAOW-UEWDXFNNSA-N
XLogP1.06
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587521) is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CN1Cc2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1.
What is the InChIKey of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is STBRWPCJRRIAOW-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H20F4N6O2/c1-25-9-13(16(29)26-5-4-12(19)8-26)28-15(10-25)24-27(17(28)30)7-11-2-3-14(23-6-11)18(20,21)22/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13?/m0/s1.
What are the key properties of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 428.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).