1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C30H28F4N4O2 — CID 91495641

IUPAC1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC=C(C)/C(=N\C)c1cc(C)nc2c(OCc3c(F)cnc(C)c3Cn3cccc(C(F)(F)F)c3=O)cccc12
InChIInChI=1S/C30H28F4N4O2/c1-6-17(2)27(35-5)21-13-18(3)37-28-20(21)9-7-11-26(28)40-16-23-22(19(4)36-14-25(23)31)15-38-12-8-10-24(29(38)39)30(32,33)34/h6-14H,15-16H2,1-5H3/b17-6?,35-27+
InChIKeySZIXOZWRHAFAKW-UGCIIMCTSA-N
MW552.57 g/mol
LogP6.58
Rot. Bonds7

About 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 91495641) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID91495641
Molecular FormulaC30H28F4N4O2
Molecular Weight552.57 g/mol
Exact Mass552.21
IUPAC Name1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC=C(C)/C(=N\C)c1cc(C)nc2c(OCc3c(F)cnc(C)c3Cn3cccc(C(F)(F)F)c3=O)cccc12
InChIInChI=1S/C30H28F4N4O2/c1-6-17(2)27(35-5)21-13-18(3)37-28-20(21)9-7-11-26(28)40-16-23-22(19(4)36-14-25(23)31)15-38-12-8-10-24(29(38)39)30(32,33)34/h6-14H,15-16H2,1-5H3/b17-6?,35-27+
InChIKeySZIXOZWRHAFAKW-UGCIIMCTSA-N
XLogP6.58
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

(E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile
CID 89017936
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
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-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 145480924
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
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
3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one
CID 89018144
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
5-[8-[[5-fluoro-2-oxo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1H-pyridin-4-yl]methoxy]-2-methylquinolin-4-yl]-1-methylpyrrole-2-carbonitrile
CID 45111417
1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 45110971
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-[[4-methyl-3-[[2-methyl-4-(5-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 59483901

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 91495641) is 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is CC=C(C)/C(=N\C)c1cc(C)nc2c(OCc3c(F)cnc(C)c3Cn3cccc(C(F)(F)F)c3=O)cccc12.
What is the InChIKey of 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is SZIXOZWRHAFAKW-UGCIIMCTSA-N. The full InChI is InChI=1S/C30H28F4N4O2/c1-6-17(2)27(35-5)21-13-18(3)37-28-20(21)9-7-11-26(28)40-16-23-22(19(4)36-14-25(23)31)15-38-12-8-10-24(29(38)39)30(32,33)34/h6-14H,15-16H2,1-5H3/b17-6?,35-27+.
What are the key properties of 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 552.57 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 91495641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).