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

C25H27F5N6O — CID 134276024

IUPAC[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cnc2cc(C(C)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1
InChIInChI=1S/C25H27F5N6O/c1-14-11-31-19-10-16(24(3,26)27)4-5-18(19)21(14)34-7-6-17(15(2)12-34)22(37)35-8-9-36-20(13-35)32-33-23(36)25(28,29)30/h4-5,10-11,15,17H,6-9,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyCKAFJOPIUWKVSI-WBVHZDCISA-N
MW522.52 g/mol
LogP4.77
Rot. Bonds3

About [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-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-methylquinolin-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 134276024) has the molecular formula C25H27F5N6O and a molecular weight of 522.52 g/mol. Its IUPAC name is [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-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-methylquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276024
Molecular FormulaC25H27F5N6O
Molecular Weight522.52 g/mol
Exact Mass522.22
IUPAC Name[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cnc2cc(C(C)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1
InChIInChI=1S/C25H27F5N6O/c1-14-11-31-19-10-16(24(3,26)27)4-5-18(19)21(14)34-7-6-17(15(2)12-34)22(37)35-8-9-36-20(13-35)32-33-23(36)25(28,29)30/h4-5,10-11,15,17H,6-9,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyCKAFJOPIUWKVSI-WBVHZDCISA-N
XLogP4.77
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-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-methylquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276024) is [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-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-methylquinolin-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-methylquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1cnc2cc(C(C)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1.
What is the InChIKey of [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-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 CKAFJOPIUWKVSI-WBVHZDCISA-N. The full InChI is InChI=1S/C25H27F5N6O/c1-14-11-31-19-10-16(24(3,26)27)4-5-18(19)21(14)34-7-6-17(15(2)12-34)22(37)35-8-9-36-20(13-35)32-33-23(36)25(28,29)30/h4-5,10-11,15,17H,6-9,12-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of [(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-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-methylquinolin-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 522.52 g/mol, XLogP of 4.77, 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-methylquinolin-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 134276024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).