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

C38H37FN6O4 — CID 154637957

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637957) has the molecular formula C38H37FN6O4 and a molecular weight of 660.75 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[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-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 154637957
• Molecular Formula: C38H37FN6O4
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.29
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C38H37FN6O4/c1-25-13-18-44(19-14-25)17-6-20-48-36-24-30-28(22-35(36)47-2)33(11-15-40-30)49-34-10-9-27(21-29(34)39)42-38(46)31-23-32(26-7-4-3-5-8-26)45-37(43-31)12-16-41-45/h3-5,7-12,15-16,21-25H,6,13-14,17-20H2,1-2H3,(H,42,46)
• InChIKey: GOSSBISKSNWBAT-UHFFFAOYSA-N
• XLogP: 7.64
• 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	660.75
LogP ≤ 5	7.64
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-phenylpyrazolo[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-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637957) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[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-phenylpyrazolo[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-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)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-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is GOSSBISKSNWBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O4/c1-25-13-18-44(19-14-25)17-6-20-48-36-24-30-28(22-35(36)47-2)33(11-15-40-30)49-34-10-9-27(21-29(34)39)42-38(46)31-23-32(26-7-4-3-5-8-26)45-37(43-31)12-16-41-45/h3-5,7-12,15-16,21-25H,6,13-14,17-20H2,1-2H3,(H,42,46).

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 660.75 g/mol, XLogP of 7.64, 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-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).