N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide

C30H27FN4O5 — CID 56847543

IUPACN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)cc4OC(C)C)cc3)c2cc1OC
InChIInChI=1S/C30H27FN4O5/c1-18(2)39-28-17-35(21-9-5-19(31)6-10-21)34-29(28)30(36)33-20-7-11-22(12-8-20)40-25-13-14-32-24-16-27(38-4)26(37-3)15-23(24)25/h5-18H,1-4H3,(H,33,36)
InChIKeyOJXWDOXQIUDEBS-UHFFFAOYSA-N
MW542.57 g/mol
LogP6.41
Rot. Bonds9

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide (PubChem CID 56847543) has the molecular formula C30H27FN4O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide
PubChem CID56847543
Molecular FormulaC30H27FN4O5
Molecular Weight542.57 g/mol
Exact Mass542.20
IUPAC NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)cc4OC(C)C)cc3)c2cc1OC
InChIInChI=1S/C30H27FN4O5/c1-18(2)39-28-17-35(21-9-5-19(31)6-10-21)34-29(28)30(36)33-20-7-11-22(12-8-20)40-25-13-14-32-24-16-27(38-4)26(37-3)15-23(24)25/h5-18H,1-4H3,(H,33,36)
InChIKeyOJXWDOXQIUDEBS-UHFFFAOYSA-N
XLogP6.41
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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)oxyphenyl]-4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide
CID 56847546
1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide
CID 134392240
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452624
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea
CID 155535752
1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 72673581
4-ethoxy-N-[5-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxy-2-pyridinyl]-1-pyridin-3-ylpyrazole-3-carboxamide
CID 134392191
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carboxamide
CID 66611812
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide
CID 123726903
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
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide (CID 56847543) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)cc4OC(C)C)cc3)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide?
The InChIKey is OJXWDOXQIUDEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O5/c1-18(2)39-28-17-35(21-9-5-19(31)6-10-21)34-29(28)30(36)33-20-7-11-22(12-8-20)40-25-13-14-32-24-16-27(38-4)26(37-3)15-23(24)25/h5-18H,1-4H3,(H,33,36).
What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide?
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide is sourced from PubChem (CID 56847543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).