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

C29H21F4N5O3 — CID 45111417

IUPAC5-[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
SMILESCc1cc(-c2ccc(C#N)n2C)c2cccc(OCc3c(F)c[nH]c(=O)c3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C29H21F4N5O3/c1-16-11-19(24-9-8-17(12-34)37(24)2)18-5-3-7-25(26(18)36-16)41-15-21-20(27(39)35-13-23(21)30)14-38-10-4-6-22(28(38)40)29(31,32)33/h3-11,13H,14-15H2,1-2H3,(H,35,39)
InChIKeyUANWFJOIURXFOB-UHFFFAOYSA-N
MW563.51 g/mol
LogP5.06
Rot. Bonds6

About 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

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 (PubChem CID 45111417) has the molecular formula C29H21F4N5O3 and a molecular weight of 563.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID45111417
Molecular FormulaC29H21F4N5O3
Molecular Weight563.51 g/mol
Exact Mass563.16
IUPAC Name5-[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
SMILESCc1cc(-c2ccc(C#N)n2C)c2cccc(OCc3c(F)c[nH]c(=O)c3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C29H21F4N5O3/c1-16-11-19(24-9-8-17(12-34)37(24)2)18-5-3-7-25(26(18)36-16)41-15-21-20(27(39)35-13-23(21)30)14-38-10-4-6-22(28(38)40)29(31,32)33/h3-11,13H,14-15H2,1-2H3,(H,35,39)
InChIKeyUANWFJOIURXFOB-UHFFFAOYSA-N
XLogP5.06
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 59483985
1-[[4-chloro-6-[[5-[8-[[5-fluoro-2-oxo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1H-pyridin-4-yl]methoxy]-2-methylquinolin-4-yl]-4-methyl-1H-pyrrol-3-yl]methoxy]-3-[[2-methyl-4-(4-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 90703738
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
1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane
CID 145481019
1-[[5-chloro-4-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-oxo-1H-pyridin-3-yl]methyl]-2-oxopyridine-3-carbonitrile
CID 59483959
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-[[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
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
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-[[4-methyl-3-[[2-methyl-4-(5-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 59483901
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc(C#N)n2C)c2cccc(OCc3c(F)c[nH]c(=O)c3Cn3cccc(C(F)(F)F)c3=O)c2n1.
What is the InChIKey of 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?
The InChIKey is UANWFJOIURXFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N5O3/c1-16-11-19(24-9-8-17(12-34)37(24)2)18-5-3-7-25(26(18)36-16)41-15-21-20(27(39)35-13-23(21)30)14-38-10-4-6-22(28(38)40)29(31,32)33/h3-11,13H,14-15H2,1-2H3,(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 563.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45111417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).