1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C29H26FN5O4 — CID 11963015

IUPAC1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C29H26FN5O4/c1-18-27(29(37)35(34(18)15-13-31)20-6-4-3-5-7-20)28(36)33-19-8-11-26(23(30)16-19)39-25-12-14-32-24-17-21(38-2)9-10-22(24)25/h3-12,14,16-17H,13,15,31H2,1-2H3,(H,33,36)
InChIKeyHLYLVLPUVNOQHH-UHFFFAOYSA-N
MW527.56 g/mol
LogP4.65
Rot. Bonds8

About 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 11963015) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID11963015
Molecular FormulaC29H26FN5O4
Molecular Weight527.56 g/mol
Exact Mass527.20
IUPAC Name1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C29H26FN5O4/c1-18-27(29(37)35(34(18)15-13-31)20-6-4-3-5-7-20)28(36)33-19-8-11-26(23(30)16-19)39-25-12-14-32-24-17-21(38-2)9-10-22(24)25/h3-12,14,16-17H,13,15,31H2,1-2H3,(H,33,36)
InChIKeyHLYLVLPUVNOQHH-UHFFFAOYSA-N
XLogP4.65
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 11963015) is 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.
What is the InChIKey of 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is HLYLVLPUVNOQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c1-18-27(29(37)35(34(18)15-13-31)20-6-4-3-5-7-20)28(36)33-19-8-11-26(23(30)16-19)39-25-12-14-32-24-17-21(38-2)9-10-22(24)25/h3-12,14,16-17H,13,15,31H2,1-2H3,(H,33,36).
What are the key properties of 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 527.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 11963015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).