4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide

C28H29BrFN5O5 — CID 56846738

About 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide

4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 56846738) has the molecular formula C28H29BrFN5O5 and a molecular weight of 614.47 g/mol. Its IUPAC name is 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 56846738
• Molecular Formula: C28H29BrFN5O5
• Molecular Weight: 614.47 g/mol
• Exact Mass: 613.13
• IUPAC Name: 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(C)cc4Br)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C28H29BrFN5O5/c1-34-17-20(29)27(33-34)28(36)32-18-4-5-24(21(30)14-18)40-23-6-7-31-22-16-26(25(37-2)15-19(22)23)39-11-3-8-35-9-12-38-13-10-35/h4-7,14-17H,3,8-13H2,1-2H3,(H,32,36)
• InChIKey: HDYLOPZKJBGZPK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide (CID 56846738) is 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(C)cc4Br)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide?

The InChIKey is HDYLOPZKJBGZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFN5O5/c1-34-17-20(29)27(33-34)28(36)32-18-4-5-24(21(30)14-18)40-23-6-7-31-22-16-26(25(37-2)15-19(22)23)39-11-3-8-35-9-12-38-13-10-35/h4-7,14-17H,3,8-13H2,1-2H3,(H,32,36).

What are the key properties of 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide?

4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 614.47 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 56846738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).