1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C27H21F3N4O2S — CID 59484164

IUPAC1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-c2nccs2)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C27H21F3N4O2S/c1-16-8-9-31-22(14-34-11-4-6-21(26(34)35)27(28,29)30)20(16)15-36-23-7-3-5-18-19(25-32-10-12-37-25)13-17(2)33-24(18)23/h3-13H,14-15H2,1-2H3
InChIKeyIIHXHCULEFQJAZ-UHFFFAOYSA-N
MW522.55 g/mol
LogP6.18
Rot. Bonds6

About 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 59484164) has the molecular formula C27H21F3N4O2S and a molecular weight of 522.55 g/mol. Its IUPAC name is 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID59484164
Molecular FormulaC27H21F3N4O2S
Molecular Weight522.55 g/mol
Exact Mass522.13
IUPAC Name1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-c2nccs2)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C27H21F3N4O2S/c1-16-8-9-31-22(14-34-11-4-6-21(26(34)35)27(28,29)30)20(16)15-36-23-7-3-5-18-19(25-32-10-12-37-25)13-17(2)33-24(18)23/h3-13H,14-15H2,1-2H3
InChIKeyIIHXHCULEFQJAZ-UHFFFAOYSA-N
XLogP6.18
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

1-[[4-methyl-3-[[2-methyl-4-(5-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 59483901
1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 67078057
N-[[5-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]-1H-pyrazol-4-yl]methyl]benzamide
CID 59484122
1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 88952916
N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide
CID 162585061
3-fluoro-1-[[4-methyl-3-[[2-methyl-4-(4-propyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]pyridin-2-one
CID 59484125
4-methyl-5-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-6-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1H-pyridin-2-one
CID 59484376
1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one
CID 145480891
1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 70905376
1-[[3-[[4-(1,5-dimethylimidazol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-4-(trifluoromethyl)pyridin-2-one
CID 71053246
1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 89018067
1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 88952835

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 59484164) is 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1cc(-c2nccs2)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1.
What is the InChIKey of 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is IIHXHCULEFQJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2S/c1-16-8-9-31-22(14-34-11-4-6-21(26(34)35)27(28,29)30)20(16)15-36-23-7-3-5-18-19(25-32-10-12-37-25)13-17(2)33-24(18)23/h3-13H,14-15H2,1-2H3.
What are the key properties of 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 522.55 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-3-[[2-methyl-4-(1,3-thiazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59484164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).