N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C37H34F2N6O4 — CID 154637954

About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637954) has the molecular formula C37H34F2N6O4 and a molecular weight of 664.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 154637954
• Molecular Formula: C37H34F2N6O4
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.26
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C37H34F2N6O4/c1-47-34-21-26-29(23-35(34)48-19-7-18-44-16-5-2-6-17-44)40-14-12-32(26)49-33-11-10-24(20-28(33)39)42-37(46)30-22-31(25-8-3-4-9-27(25)38)45-36(43-30)13-15-41-45/h3-4,8-15,20-23H,2,5-7,16-19H2,1H3,(H,42,46)
• InChIKey: MOYISDIJPSXIDK-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	7.53
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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637954) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is MOYISDIJPSXIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N6O4/c1-47-34-21-26-29(23-35(34)48-19-7-18-44-16-5-2-6-17-44)40-14-12-32(26)49-33-11-10-24(20-28(33)39)42-37(46)30-22-31(25-8-3-4-9-27(25)38)45-36(43-30)13-15-41-45/h3-4,8-15,20-23H,2,5-7,16-19H2,1H3,(H,42,46).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 664.71 g/mol, XLogP of 7.53, 11 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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).