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

C28H30FN5O5 — CID 56846737

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

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 56846737) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 56846737
• Molecular Formula: C28H30FN5O5
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4ccn(C)n4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C28H30FN5O5/c1-33-10-7-22(32-33)28(35)31-19-4-5-25(21(29)16-19)39-24-6-8-30-23-18-27(26(36-2)17-20(23)24)38-13-3-9-34-11-14-37-15-12-34/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,31,35)
• InChIKey: NGUMZWQELVBGHW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.26
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 N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide (CID 56846737) is 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 N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4ccn(C)n4)cc3F)ccnc2cc1OCCCN1CCOCC1.

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

The InChIKey is NGUMZWQELVBGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-33-10-7-22(32-33)28(35)31-19-4-5-25(21(29)16-19)39-24-6-8-30-23-18-27(26(36-2)17-20(23)24)38-13-3-9-34-11-14-37-15-12-34/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,31,35).

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

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 56846737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).