2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C21H25F3N6O3 — CID 142587533

IUPAC2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(C(=O)NCC(F)(F)F)C3)cc1
InChIInChI=1S/C21H25F3N6O3/c1-14-4-6-15(7-5-14)10-29-20(33)30-16(18(31)27-8-2-3-9-27)11-28(12-17(30)26-29)19(32)25-13-21(22,23)24/h4-7,16H,2-3,8-13H2,1H3,(H,25,32)
InChIKeyCBRXTUCRWZIIOJ-UHFFFAOYSA-N
MW466.46 g/mol
LogP1.65
Rot. Bonds4

About 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 142587533) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID142587533
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(C(=O)NCC(F)(F)F)C3)cc1
InChIInChI=1S/C21H25F3N6O3/c1-14-4-6-15(7-5-14)10-29-20(33)30-16(18(31)27-8-2-3-9-27)11-28(12-17(30)26-29)19(32)25-13-21(22,23)24/h4-7,16H,2-3,8-13H2,1H3,(H,25,32)
InChIKeyCBRXTUCRWZIIOJ-UHFFFAOYSA-N
XLogP1.65
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide with MolForge

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Related Compounds

US11337973, Example 5
CID 142587483
US11337973, Example 11
CID 142587501
US11337973, Example 24
CID 142587515
US11337973, Example 6
CID 142587520
2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 147018093
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 147987797
N-[(1S)-1-(4-methylphenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 151976938
N-[(1S)-1-(4-methylphenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide
CID 152956498
2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 153585427
2-(6-fluoro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 153585445
N-[(1S)-1-(4-methylphenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 153585514
2-(8-fluoro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 153585524

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 142587533) is 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is Cc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(C(=O)NCC(F)(F)F)C3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is CBRXTUCRWZIIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-14-4-6-15(7-5-14)10-29-20(33)30-16(18(31)27-8-2-3-9-27)11-28(12-17(30)26-29)19(32)25-13-21(22,23)24/h4-7,16H,2-3,8-13H2,1H3,(H,25,32).
What are the key properties of 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 142587533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).