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

C24H24ClF5N6O — CID 134276046

IUPAC[1-[3-chloro-7-(1,1-difluoroethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1CN(c2c(Cl)cnc3cc(C(C)(F)F)ccc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C24H24ClF5N6O/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
InChIKeyMWJGLPMBVXGECI-UHFFFAOYSA-N
MW542.94 g/mol
LogP5.11
Rot. Bonds3

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

[1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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 134276046) has the molecular formula C24H24ClF5N6O and a molecular weight of 542.94 g/mol. Its IUPAC name is [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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[1-[3-chloro-7-(1,1-difluoroethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276046
Molecular FormulaC24H24ClF5N6O
Molecular Weight542.94 g/mol
Exact Mass542.16
IUPAC Name[1-[3-chloro-7-(1,1-difluoroethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1CN(c2c(Cl)cnc3cc(C(C)(F)F)ccc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C24H24ClF5N6O/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
InChIKeyMWJGLPMBVXGECI-UHFFFAOYSA-N
XLogP5.11
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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 [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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 [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276046) is [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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 [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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 [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC1CN(c2c(Cl)cnc3cc(C(C)(F)F)ccc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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 MWJGLPMBVXGECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF5N6O/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.
What are the key properties of [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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 542.94 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-7-(1,1-difluoroethyl)quinolin-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 134276046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).