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

C36H31Cl2FN6O5 — CID 154637968

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

7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637968) has the molecular formula C36H31Cl2FN6O5 and a molecular weight of 717.59 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 154637968
• Molecular Formula: C36H31Cl2FN6O5
• Molecular Weight: 717.59 g/mol
• Exact Mass: 716.17
• IUPAC Name: 7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C36H31Cl2FN6O5/c1-47-33-19-24-28(21-34(33)49-14-2-11-44-12-15-48-16-13-44)40-9-7-31(24)50-32-6-4-23(18-27(32)39)42-36(46)29-20-30(45-35(43-29)8-10-41-45)22-3-5-25(37)26(38)17-22/h3-10,17-21H,2,11-16H2,1H3,(H,42,46)
• InChIKey: NOOZPBBZXYZFLT-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 112.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.59
LogP ≤ 5	7.54
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 7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637968) is 7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

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

The canonical SMILES for 7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1.

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

The InChIKey is NOOZPBBZXYZFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2FN6O5/c1-47-33-19-24-28(21-34(33)49-14-2-11-44-12-15-48-16-13-44)40-9-7-31(24)50-32-6-4-23(18-27(32)39)42-36(46)29-20-30(45-35(43-29)8-10-41-45)22-3-5-25(37)26(38)17-22/h3-10,17-21H,2,11-16H2,1H3,(H,42,46).

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

7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 717.59 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).