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

C₃₆H₃₃FN₆O₄ — CID 175039562

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 175039562) has the molecular formula C₃₆H₃₃FN₆O₄ and a molecular weight of 632.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 175039562
• Molecular Formula: C₃₆H₃₃FN₆O₄
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.25
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C36H33FN6O4/c1-45-33-21-26-28(23-34(33)46-19-7-18-42-16-5-6-17-42)38-14-12-31(26)47-32-11-10-25(20-27(32)37)40-36(44)29-22-30(24-8-3-2-4-9-24)43-35(41-29)13-15-39-43/h2-4,8-15,20-23H,5-7,16-19H2,1H3,(H,40,44)
• InChIKey: YBVULBDZMIAWIR-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	7.00
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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 175039562) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCC1.

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

The InChIKey is YBVULBDZMIAWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O4/c1-45-33-21-26-28(23-34(33)46-19-7-18-42-16-5-6-17-42)38-14-12-31(26)47-32-11-10-25(20-27(32)37)40-36(44)29-22-30(24-8-3-2-4-9-24)43-35(41-29)13-15-39-43/h2-4,8-15,20-23H,5-7,16-19H2,1H3,(H,40,44).

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 632.70 g/mol, XLogP of 7.00, 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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 175039562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175039562 — identifiers, structure, computed properties (public domain)

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