[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C24H24F6N6O — CID 134276093

About [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276093) has the molecular formula C24H24F6N6O and a molecular weight of 526.49 g/mol. Its IUPAC name is [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 134276093
• Molecular Formula: C24H24F6N6O
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.19
• IUPAC Name: [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: C[C@@H]1CN(c2c(F)cnc3cc(C(C)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C24H24F6N6O/c1-13-11-34(20-16-4-3-14(23(2,26)27)9-18(16)31-10-17(20)25)6-5-15(13)21(37)35-7-8-36-19(12-35)32-33-22(36)24(28,29)30/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1
• InChIKey: MVEBBEXZWIZJSW-HIFRSBDPSA-N
• XLogP: 4.60
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The IUPAC name of [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276093) is [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

What is the SMILES notation for [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The canonical SMILES for [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2c(F)cnc3cc(C(C)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The InChIKey is MVEBBEXZWIZJSW-HIFRSBDPSA-N. The full InChI is InChI=1S/C24H24F6N6O/c1-13-11-34(20-16-4-3-14(23(2,26)27)9-18(16)31-10-17(20)25)6-5-15(13)21(37)35-7-8-36-19(12-35)32-33-22(36)24(28,29)30/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1.

What are the key properties of [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 526.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).