N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide

C28H22F2N4O6S — CID 166467976

IUPACN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cc(S(C)(=O)=O)n(-c5ccc(F)cc5)n4)cc3F)c2cc1OC
InChIInChI=1S/C28H22F2N4O6S/c1-38-25-13-19-21(14-26(25)39-2)31-11-10-23(19)40-24-9-6-17(12-20(24)30)32-28(35)22-15-27(41(3,36)37)34(33-22)18-7-4-16(29)5-8-18/h4-15H,1-3H3,(H,32,35)
InChIKeyLNPBKYZQEJMPPX-UHFFFAOYSA-N
MW580.57 g/mol
LogP5.16
Rot. Bonds8

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide (PubChem CID 166467976) has the molecular formula C28H22F2N4O6S and a molecular weight of 580.57 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide
PubChem CID166467976
Molecular FormulaC28H22F2N4O6S
Molecular Weight580.57 g/mol
Exact Mass580.12
IUPAC NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cc(S(C)(=O)=O)n(-c5ccc(F)cc5)n4)cc3F)c2cc1OC
InChIInChI=1S/C28H22F2N4O6S/c1-38-25-13-19-21(14-26(25)39-2)31-11-10-23(19)40-24-9-6-17(12-20(24)30)32-28(35)22-15-27(41(3,36)37)34(33-22)18-7-4-16(29)5-8-18/h4-15H,1-3H3,(H,32,35)
InChIKeyLNPBKYZQEJMPPX-UHFFFAOYSA-N
XLogP5.16
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenylpyrazole-3-carboxamide
CID 177251203
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 56847425
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 90452671
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134148711
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 86288903
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide
CID 45483392
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 141362342
4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 56847293
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methyl-6-(methylaminomethyl)-2-oxopyridine-3-carboxamide
CID 146432134
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propylpyrimidine-5-carboxamide
CID 71576420
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 24866828
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 71738370

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide (CID 166467976) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4cc(S(C)(=O)=O)n(-c5ccc(F)cc5)n4)cc3F)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide?
The InChIKey is LNPBKYZQEJMPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O6S/c1-38-25-13-19-21(14-26(25)39-2)31-11-10-23(19)40-24-9-6-17(12-20(24)30)32-28(35)22-15-27(41(3,36)37)34(33-22)18-7-4-16(29)5-8-18/h4-15H,1-3H3,(H,32,35).
What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide?
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide is sourced from PubChem (CID 166467976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).