N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C36H32F2N6O5 — CID 154637953

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637953) has the molecular formula C36H32F2N6O5 and a molecular weight of 666.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 154637953
• Molecular Formula: C36H32F2N6O5
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.24
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C36H32F2N6O5/c1-46-33-20-26-28(22-34(33)48-16-2-13-43-14-17-47-18-15-43)39-11-9-31(26)49-32-8-7-25(19-27(32)38)41-36(45)29-21-30(23-3-5-24(37)6-4-23)44-35(42-29)10-12-40-44/h3-12,19-22H,2,13-18H2,1H3,(H,41,45)
• InChIKey: OLNQQVHXYMRTLK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 112.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637953) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is OLNQQVHXYMRTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N6O5/c1-46-33-20-26-28(22-34(33)48-16-2-13-43-14-17-47-18-15-43)39-11-9-31(26)49-32-8-7-25(19-27(32)38)41-36(45)29-21-30(23-3-5-24(37)6-4-23)44-35(42-29)10-12-40-44/h3-12,19-22H,2,13-18H2,1H3,(H,41,45).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 666.69 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).