[(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide)

C52H53F12N15O7 — CID 161119907

About [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide)

[(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide) (PubChem CID 161119907) has the molecular formula C52H53F12N15O7 and a molecular weight of 1228.07 g/mol. Its IUPAC name is [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide).

Molecular Properties

• Compound Name: [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide)
• PubChem CID: 161119907
• Molecular Formula: C52H53F12N15O7
• Molecular Weight: 1228.07 g/mol
• Exact Mass: 1227.41
• IUPAC Name: [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide)
• SMILES: CC(=O)OCc1nnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)[C@@H](C)C2.C[C@H](CC(=O)c1nnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)[C@@H](C)C2)C(F)(F)F.C[C@H](CC(=O)c1nnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)[C@@H](C)C2)C(F)(F)F
• InChI: InChI=1S/2C18H18F5N5O2.C16H17F2N5O3/c2*1-9(18(21,22)23)5-15(29)16-14-8-27(10(2)7-28(14)26-25-16)17(30)24-11-3-4-12(19)13(20)6-11;1-9-6-23-15(14(20-21-23)8-26-10(2)24)7-22(9)16(25)19-11-3-4-12(17)13(18)5-11/h2*3-4,6,9-10H,5,7-8H2,1-2H3,(H,24,30);3-5,9H,6-8H2,1-2H3,(H,19,25)/t2*9-,10+;9-/m110/s1
• InChIKey: UKUSDEYQLWNQMS-MXEHQHJISA-N
• XLogP: 9.58
• TPSA: 249.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.07
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide)?

The IUPAC name of [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide) (CID 161119907) is [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide).

What is the SMILES notation for [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide)?

The canonical SMILES for [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide) is CC(=O)OCc1nnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)[C@@H](C)C2.C[C@H](CC(=O)c1nnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)[C@@H](C)C2)C(F)(F)F.C[C@H](CC(=O)c1nnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)[C@@H](C)C2)C(F)(F)F.

What is the InChIKey of [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide)?

The InChIKey is UKUSDEYQLWNQMS-MXEHQHJISA-N. The full InChI is InChI=1S/2C18H18F5N5O2.C16H17F2N5O3/c2*1-9(18(21,22)23)5-15(29)16-14-8-27(10(2)7-28(14)26-25-16)17(30)24-11-3-4-12(19)13(20)6-11;1-9-6-23-15(14(20-21-23)8-26-10(2)24)7-22(9)16(25)19-11-3-4-12(17)13(18)5-11/h2*3-4,6,9-10H,5,7-8H2,1-2H3,(H,24,30);3-5,9H,6-8H2,1-2H3,(H,19,25)/t2*9-,10+;9-/m110/s1.

What are the key properties of [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide)?

[(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide) has a molecular weight of 1228.07 g/mol, XLogP of 9.58, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide) is sourced from PubChem (CID 161119907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).