1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide

C73H59F6N5O8 — CID 123554016

IUPAC1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
SMILESC=C(Cn1cccn1)C(=O)Nc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C37H29F3N4O4.C36H30F3NO4/c1-22-17-31-28(20-35(22)47-3)34(13-15-41-31)48-33-10-5-7-25-26(8-4-9-27(25)33)32(45)19-24-11-12-30(29(18-24)37(38,39)40)43-36(46)23(2)21-44-16-6-14-42-44;1-21(2)15-25(41)19-24-12-11-23(17-30(24)36(37,38)39)18-32(42)27-8-5-9-28-26(27)7-6-10-33(28)44-34-13-14-40-31-16-22(3)35(43-4)20-29(31)34/h4-18,20H,2,19,21H2,1,3H3,(H,43,46);5-17,20H,18-19H2,1-4H3
InChIKeyCBTUZFWFDUEDFN-UHFFFAOYSA-N
MW1248.29 g/mol
LogP17.35
Rot. Bonds19

About 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide

1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide (PubChem CID 123554016) has the molecular formula C73H59F6N5O8 and a molecular weight of 1248.29 g/mol. Its IUPAC name is 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
PubChem CID123554016
Molecular FormulaC73H59F6N5O8
Molecular Weight1248.29 g/mol
Exact Mass1247.43
IUPAC Name1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
SMILESC=C(Cn1cccn1)C(=O)Nc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C37H29F3N4O4.C36H30F3NO4/c1-22-17-31-28(20-35(22)47-3)34(13-15-41-31)48-33-10-5-7-25-26(8-4-9-27(25)33)32(45)19-24-11-12-30(29(18-24)37(38,39)40)43-36(46)23(2)21-44-16-6-14-42-44;1-21(2)15-25(41)19-24-12-11-23(17-30(24)36(37,38)39)18-32(42)27-8-5-9-28-26(27)7-6-10-33(28)44-34-13-14-40-31-16-22(3)35(43-4)20-29(31)34/h4-18,20H,2,19,21H2,1,3H3,(H,43,46);5-17,20H,18-19H2,1-4H3
InChIKeyCBTUZFWFDUEDFN-UHFFFAOYSA-N
XLogP17.35
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.29
LogP ≤ 517.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]oxyethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168295357
N-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]-5-(4-fluorophenyl)-4-hydroxy-6-methylpyridine-3-carboxamide
CID 156197112
2-fluoro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 58263485
2-chloro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]acetamide
CID 58263551
N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
CID 58263555
(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one
CID 58263582
1-[4-[2-[5-(6-Methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 58263723
1-[4-[2-[5-(6-Methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one
CID 58263800
1-[5-[2-[5-(6-Methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 58263803
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
N-methyl-4-[5-[2-[4-[2-(pyrazol-1-ylmethyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
CID 58263849
N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 58263959

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The IUPAC name of 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide (CID 123554016) is 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The canonical SMILES for 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide is C=C(Cn1cccn1)C(=O)Nc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F.COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.
What is the InChIKey of 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The InChIKey is CBTUZFWFDUEDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N4O4.C36H30F3NO4/c1-22-17-31-28(20-35(22)47-3)34(13-15-41-31)48-33-10-5-7-25-26(8-4-9-27(25)33)32(45)19-24-11-12-30(29(18-24)37(38,39)40)43-36(46)23(2)21-44-16-6-14-42-44;1-21(2)15-25(41)19-24-12-11-23(17-30(24)36(37,38)39)18-32(42)27-8-5-9-28-26(27)7-6-10-33(28)44-34-13-14-40-31-16-22(3)35(43-4)20-29(31)34/h4-18,20H,2,19,21H2,1,3H3,(H,43,46);5-17,20H,18-19H2,1-4H3.
What are the key properties of 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide has a molecular weight of 1248.29 g/mol, XLogP of 17.35, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one;N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 123554016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).