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

C38H36F2N6O4 — CID 154637974

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637974) has the molecular formula C38H36F2N6O4 and a molecular weight of 678.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 154637974
• Molecular Formula: C38H36F2N6O4
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.28
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C38H36F2N6O4/c1-24-12-17-45(18-13-24)16-5-19-49-36-23-30-27(21-35(36)48-2)33(10-14-41-30)50-34-9-8-25(20-29(34)40)43-38(47)31-22-32(26-6-3-4-7-28(26)39)46-37(44-31)11-15-42-46/h3-4,6-11,14-15,20-24H,5,12-13,16-19H2,1-2H3,(H,43,47)
• InChIKey: YKYIGLVDIRFACW-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	7.78
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-(4-methylpiperidin-1-yl)propoxy]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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637974) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]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-(4-methylpiperidin-1-yl)propoxy]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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

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

The InChIKey is YKYIGLVDIRFACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N6O4/c1-24-12-17-45(18-13-24)16-5-19-49-36-23-30-27(21-35(36)48-2)33(10-14-41-30)50-34-9-8-25(20-29(34)40)43-38(47)31-22-32(26-6-3-4-7-28(26)39)46-37(44-31)11-15-42-46/h3-4,6-11,14-15,20-24H,5,12-13,16-19H2,1-2H3,(H,43,47).

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 678.74 g/mol, XLogP of 7.78, 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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).