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

C31H29FN4O5 — CID 16757524

IUPACN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
InChIKeyUYMSIPINLJNNOU-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.46
Rot. Bonds8

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

N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 16757524) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID16757524
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC NameN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
InChIKeyUYMSIPINLJNNOU-UHFFFAOYSA-N
XLogP5.46
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 16757524) is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.
What is the InChIKey of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is UYMSIPINLJNNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37).
What are the key properties of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 16757524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).