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

C37H32F4N6O5 — CID 154637955

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

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637955) has the molecular formula C37H32F4N6O5 and a molecular weight of 716.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 154637955
• Molecular Formula: C37H32F4N6O5
• Molecular Weight: 716.69 g/mol
• Exact Mass: 716.24
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C37H32F4N6O5/c1-49-33-20-26-28(22-34(33)51-16-2-13-46-14-17-50-18-15-46)42-11-9-31(26)52-32-8-7-25(19-27(32)38)44-36(48)29-21-30(47-35(45-29)10-12-43-47)23-3-5-24(6-4-23)37(39,40)41/h3-12,19-22H,2,13-18H2,1H3,(H,44,48)
• InChIKey: UTOZCEMPXUXJAY-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 112.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.69
LogP ≤ 5	7.26
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637955) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)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-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is UTOZCEMPXUXJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F4N6O5/c1-49-33-20-26-28(22-34(33)51-16-2-13-46-14-17-50-18-15-46)42-11-9-31(26)52-32-8-7-25(19-27(32)38)44-36(48)29-21-30(47-35(45-29)10-12-43-47)23-3-5-24(6-4-23)37(39,40)41/h3-12,19-22H,2,13-18H2,1H3,(H,44,48).

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

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 716.69 g/mol, XLogP of 7.26, 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-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).