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

C26H27F3N6O3 — CID 142587515

IUPAC2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-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)Nc2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C26H27F3N6O3/c1-17-4-6-18(7-5-17)14-34-25(38)35-21(23(36)32-12-2-3-13-32)15-33(16-22(35)31-34)24(37)30-20-10-8-19(9-11-20)26(27,28)29/h4-11,21H,2-3,12-16H2,1H3,(H,30,37)
InChIKeyZJNMDEKGLMOFMA-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.63
Rot. Bonds4

About 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 142587515) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID142587515
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-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)Nc2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C26H27F3N6O3/c1-17-4-6-18(7-5-17)14-34-25(38)35-21(23(36)32-12-2-3-13-32)15-33(16-22(35)31-34)24(37)30-20-10-8-19(9-11-20)26(27,28)29/h4-11,21H,2-3,12-16H2,1H3,(H,30,37)
InChIKeyZJNMDEKGLMOFMA-UHFFFAOYSA-N
XLogP3.63
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-amino-N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]propanamide
CID 155516071
US11337973, Example 17
CID 142587533
N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 156011686
3-[4-(aminomethyl)piperidin-1-yl]-N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]propanamide
CID 156012690
N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-piperidin-1-ylpropanamide
CID 156016381
N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 156019506
2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581748
US11337973, Example 27
CID 142587487
US11337973, Example 10
CID 142587512
US11337973, Example 26
CID 142587506
N-(2-Fluorophenyl)-2-{7-methyl-5-[(2-methylphenyl)amino]-3-oxo-2H,3H-[1,2,4]triazolo[4,3-C]pyrimidin-2-YL}acetamide
CID 53201234
7-benzyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134788548

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 142587515) is 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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)Nc2ccc(C(F)(F)F)cc2)C3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is ZJNMDEKGLMOFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-17-4-6-18(7-5-17)14-34-25(38)35-21(23(36)32-12-2-3-13-32)15-33(16-22(35)31-34)24(37)30-20-10-8-19(9-11-20)26(27,28)29/h4-11,21H,2-3,12-16H2,1H3,(H,30,37).
What are the key properties of 2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.63, 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-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 142587515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).