2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C36H25F4N3O4 — CID 58263817

IUPAC2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)c6cccnc6F)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C36H25F4N3O4/c1-20-16-29-26(19-33(20)46-2)32(13-15-41-29)47-31-10-4-6-22-23(7-3-8-24(22)31)30(44)18-21-11-12-28(27(17-21)36(38,39)40)43-35(45)25-9-5-14-42-34(25)37/h3-17,19H,18H2,1-2H3,(H,43,45)
InChIKeyJAEQCARJURUDST-UHFFFAOYSA-N
MW639.61 g/mol
LogP8.73
Rot. Bonds8

About 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 58263817) has the molecular formula C36H25F4N3O4 and a molecular weight of 639.61 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID58263817
Molecular FormulaC36H25F4N3O4
Molecular Weight639.61 g/mol
Exact Mass639.18
IUPAC Name2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)c6cccnc6F)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C36H25F4N3O4/c1-20-16-29-26(19-33(20)46-2)32(13-15-41-29)47-31-10-4-6-22-23(7-3-8-24(22)31)30(44)18-21-11-12-28(27(17-21)36(38,39)40)43-35(45)25-9-5-14-42-34(25)37/h3-17,19H,18H2,1-2H3,(H,43,45)
InChIKeyJAEQCARJURUDST-UHFFFAOYSA-N
XLogP8.73
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11156617
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11466492
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(4-fluoro-3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24849200
4-(3-Fluoro-4-methoxyphenylamino)-7-(pyridin-4-yl)quinoline-3-carboxamide
CID 44444469
4-(4-Ethoxy-3-fluorophenylamino)-7-(pyridin-4-yl)quinoline-3-carboxamide
CID 44444472
4-(3-Fluoro-4-isopropoxyphenylamino)-7-(pyridin-4-yl)quinoline-3-carboxamide
CID 44444473
methyl 4-[4-[[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-6-carbonylamino)benzoate
CID 71624650
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134138260
3-[(E)-2-(4-methoxyquinolin-3-yl)ethenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 168277109
2-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
CID 71242059
1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350252
Methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]-cyclopropanecarbonyl]-amino]phenoxy]-6-methoxyquinoline-7-carboxylate
CID 139350285

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 58263817) is 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)c6cccnc6F)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.
What is the InChIKey of 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is JAEQCARJURUDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F4N3O4/c1-20-16-29-26(19-33(20)46-2)32(13-15-41-29)47-31-10-4-6-22-23(7-3-8-24(22)31)30(44)18-21-11-12-28(27(17-21)36(38,39)40)43-35(45)25-9-5-14-42-34(25)37/h3-17,19H,18H2,1-2H3,(H,43,45).
What are the key properties of 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 639.61 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 58263817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).