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

C30H27FN4O5 — CID 24901694

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

N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 24901694) has the molecular formula C30H27FN4O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 24901694
• Molecular Formula: C30H27FN4O5
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.20
• IUPAC Name: N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m0/s1
• InChIKey: OHLUERTUZNIQEE-SFHVURJKSA-N
• XLogP: 5.07
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 24901694) is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.

What is the InChIKey of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is OHLUERTUZNIQEE-SFHVURJKSA-N. The full InChI is InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m0/s1.

What are the key properties of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 5.07, 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-[(2S)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 24901694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).