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

C38H37FN6O5 — CID 154637967

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

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637967) has the molecular formula C38H37FN6O5 and a molecular weight of 676.75 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 154637967
• Molecular Formula: C38H37FN6O5
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.28
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)nc3ccnn23)cc1
• InChI: InChI=1S/C38H37FN6O5/c1-47-27-10-7-25(8-11-27)32-23-31(43-37-14-16-41-45(32)37)38(46)42-26-9-12-34(29(39)21-26)50-33-13-15-40-30-24-36(35(48-2)22-28(30)33)49-20-6-19-44-17-4-3-5-18-44/h7-16,21-24H,3-6,17-20H2,1-2H3,(H,42,46)
• InChIKey: TVZHTQVKWDITCO-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 112.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	7.40
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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637967) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)nc3ccnn23)cc1.

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

The InChIKey is TVZHTQVKWDITCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O5/c1-47-27-10-7-25(8-11-27)32-23-31(43-37-14-16-41-45(32)37)38(46)42-26-9-12-34(29(39)21-26)50-33-13-15-40-30-24-36(35(48-2)22-28(30)33)49-20-6-19-44-17-4-3-5-18-44/h7-16,21-24H,3-6,17-20H2,1-2H3,(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-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 676.75 g/mol, XLogP of 7.40, 12 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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).