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

C22H22F5N5O3 — CID 142587509

IUPAC7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(C1CC1)N1Cc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C22H22F5N5O3/c23-14-5-6-29(9-14)20(34)17-10-30(19(33)13-2-3-13)11-18-28-31(21(35)32(17)18)8-12-1-4-16(24)15(7-12)22(25,26)27/h1,4,7,13-14,17H,2-3,5-6,8-11H2/t14-,17?/m0/s1
InChIKeyQRQCFBIVMUIZJT-MBIQTGHCSA-N
MW499.44 g/mol
LogP2.11
Rot. Bonds4

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

7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587509) has the molecular formula C22H22F5N5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587509
Molecular FormulaC22H22F5N5O3
Molecular Weight499.44 g/mol
Exact Mass499.16
IUPAC Name7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(C1CC1)N1Cc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C22H22F5N5O3/c23-14-5-6-29(9-14)20(34)17-10-30(19(33)13-2-3-13)11-18-28-31(21(35)32(17)18)8-12-1-4-16(24)15(7-12)22(25,26)27/h1,4,7,13-14,17H,2-3,5-6,8-11H2/t14-,17?/m0/s1
InChIKeyQRQCFBIVMUIZJT-MBIQTGHCSA-N
XLogP2.11
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587509) is 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=C(C1CC1)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 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is QRQCFBIVMUIZJT-MBIQTGHCSA-N. The full InChI is InChI=1S/C22H22F5N5O3/c23-14-5-6-29(9-14)20(34)17-10-30(19(33)13-2-3-13)11-18-28-31(21(35)32(17)18)8-12-1-4-16(24)15(7-12)22(25,26)27/h1,4,7,13-14,17H,2-3,5-6,8-11H2/t14-,17?/m0/s1.
What are the key properties of 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 499.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropanecarbonyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).