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

C21H26F2N6O3 — CID 142587487

IUPACN-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-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)C3)cc1
InChIInChI=1S/C21H26F2N6O3/c1-14-4-6-15(7-5-14)11-28-21(32)29-16(19(30)26-8-2-3-9-26)12-27(13-18(29)25-28)20(31)24-10-17(22)23/h4-7,16-17H,2-3,8-13H2,1H3,(H,24,31)
InChIKeyDKHVLXUGJHTZLV-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.36
Rot. Bonds5

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

N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 142587487) has the molecular formula C21H26F2N6O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID142587487
Molecular FormulaC21H26F2N6O3
Molecular Weight448.47 g/mol
Exact Mass448.20
IUPAC NameN-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-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)C3)cc1
InChIInChI=1S/C21H26F2N6O3/c1-14-4-6-15(7-5-14)11-28-21(32)29-16(19(30)26-8-2-3-9-26)12-27(13-18(29)25-28)20(31)24-10-17(22)23/h4-7,16-17H,2-3,8-13H2,1H3,(H,24,31)
InChIKeyDKHVLXUGJHTZLV-UHFFFAOYSA-N
XLogP1.36
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 142587487) is N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-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)C3)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is DKHVLXUGJHTZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O3/c1-14-4-6-15(7-5-14)11-28-21(32)29-16(19(30)26-8-2-3-9-26)12-27(13-18(29)25-28)20(31)24-10-17(22)23/h4-7,16-17H,2-3,8-13H2,1H3,(H,24,31).
What are the key properties of N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[(4-methylphenyl)methyl]-3-oxo-5-(pyrrolidine-1-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 142587487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).