N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C30H27FN4O4 — CID 11962978

IUPACN-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCCc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OC
InChIInChI=1S/C30H27FN4O4/c1-5-19-15-22-24(17-27(19)38-4)32-14-13-25(22)39-26-12-11-20(16-23(26)31)33-29(36)28-18(2)34(3)35(30(28)37)21-9-7-6-8-10-21/h6-17H,5H2,1-4H3,(H,33,36)
InChIKeyDPDFZTKJHYCDSX-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.79
Rot. Bonds7

About N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 11962978) has the molecular formula C30H27FN4O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID11962978
Molecular FormulaC30H27FN4O4
Molecular Weight526.57 g/mol
Exact Mass526.20
IUPAC NameN-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCCc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OC
InChIInChI=1S/C30H27FN4O4/c1-5-19-15-22-24(17-27(19)38-4)32-14-13-25(22)39-26-12-11-20(16-23(26)31)33-29(36)28-18(2)34(3)35(30(28)37)21-9-7-6-8-10-21/h6-17H,5H2,1-4H3,(H,33,36)
InChIKeyDPDFZTKJHYCDSX-UHFFFAOYSA-N
XLogP5.79
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 11962978) is N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is CCc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OC.
What is the InChIKey of N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is DPDFZTKJHYCDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4/c1-5-19-15-22-24(17-27(19)38-4)32-14-13-25(22)39-26-12-11-20(16-23(26)31)33-29(36)28-18(2)34(3)35(30(28)37)21-9-7-6-8-10-21/h6-17H,5H2,1-4H3,(H,33,36).
What are the key properties of N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 11962978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).