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

C22H21F8N5O3 — CID 142587511

IUPAC5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(CCC(F)(F)F)N1Cc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C22H21F8N5O3/c23-13-4-6-32(9-13)19(37)16-10-33(18(36)3-5-21(25,26)27)11-17-31-34(20(38)35(16)17)8-12-1-2-15(24)14(7-12)22(28,29)30/h1-2,7,13,16H,3-6,8-11H2/t13-,16?/m0/s1
InChIKeyOIDRWVNKZVXPIX-KNVGNIICSA-N
MW555.43 g/mol
LogP3.05
Rot. Bonds5

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

5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587511) has the molecular formula C22H21F8N5O3 and a molecular weight of 555.43 g/mol. Its IUPAC name is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587511
Molecular FormulaC22H21F8N5O3
Molecular Weight555.43 g/mol
Exact Mass555.15
IUPAC Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(CCC(F)(F)F)N1Cc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C22H21F8N5O3/c23-13-4-6-32(9-13)19(37)16-10-33(18(36)3-5-21(25,26)27)11-17-31-34(20(38)35(16)17)8-12-1-2-15(24)14(7-12)22(28,29)30/h1-2,7,13,16H,3-6,8-11H2/t13-,16?/m0/s1
InChIKeyOIDRWVNKZVXPIX-KNVGNIICSA-N
XLogP3.05
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587511) is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-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]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=C(CCC(F)(F)F)N1Cc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1.
What is the InChIKey of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is OIDRWVNKZVXPIX-KNVGNIICSA-N. The full InChI is InChI=1S/C22H21F8N5O3/c23-13-4-6-32(9-13)19(37)16-10-33(18(36)3-5-21(25,26)27)11-17-31-34(20(38)35(16)17)8-12-1-2-15(24)14(7-12)22(28,29)30/h1-2,7,13,16H,3-6,8-11H2/t13-,16?/m0/s1.
What are the key properties of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 555.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-(4,4,4-trifluorobutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).