N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide

C37H38FN5O4 — CID 89284174

About N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide (PubChem CID 89284174) has the molecular formula C37H38FN5O4 and a molecular weight of 635.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide
• PubChem CID: 89284174
• Molecular Formula: C37H38FN5O4
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.29
• IUPAC Name: N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide
• SMILES: C=C1C(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CC(O)C6(CC6)C5)ccc34)c(F)c2)=C(C)N(C)N1c1ccccc1
• InChI: InChI=1S/C37H38FN5O4/c1-24-35(25(2)43(41(24)3)27-8-5-4-6-9-27)36(45)40-26-10-13-33(30(38)20-26)47-32-14-17-39-31-21-28(11-12-29(31)32)46-19-7-18-42-22-34(44)37(23-42)15-16-37/h4-6,8-14,17,20-21,34,44H,2,7,15-16,18-19,22-23H2,1,3H3,(H,40,45)
• InChIKey: DNEIOSLTVYZNQT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 90.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide (CID 89284174) is N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide is C=C1C(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CC(O)C6(CC6)C5)ccc34)c(F)c2)=C(C)N(C)N1c1ccccc1.

What is the InChIKey of N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide?

The InChIKey is DNEIOSLTVYZNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O4/c1-24-35(25(2)43(41(24)3)27-8-5-4-6-9-27)36(45)40-26-10-13-33(30(38)20-26)47-32-14-17-39-31-21-28(11-12-29(31)32)46-19-7-18-42-22-34(44)37(23-42)15-16-37/h4-6,8-14,17,20-21,34,44H,2,7,15-16,18-19,22-23H2,1,3H3,(H,40,45).

What are the key properties of N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide?

N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide has a molecular weight of 635.74 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[7-[3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-methylidene-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 89284174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).