N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide

C29H27ClFN3O2 — CID 176598954

About N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide

N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide (PubChem CID 176598954) has the molecular formula C29H27ClFN3O2 and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide
• PubChem CID: 176598954
• Molecular Formula: C29H27ClFN3O2
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide
• SMILES: Cc1cc(C#CC2CC3(C2)CN(C)C3)cc(C(=O)NC(c2ccc(Cl)cc2)c2cc(F)ccc2O)n1
• InChI: InChI=1S/C29H27ClFN3O2/c1-18-11-19(3-4-20-14-29(15-20)16-34(2)17-29)12-25(32-18)28(36)33-27(21-5-7-22(30)8-6-21)24-13-23(31)9-10-26(24)35/h5-13,20,27,35H,14-17H2,1-2H3,(H,33,36)
• InChIKey: ULMXGNSGLBXCEN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide (CID 176598954) is N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide is Cc1cc(C#CC2CC3(C2)CN(C)C3)cc(C(=O)NC(c2ccc(Cl)cc2)c2cc(F)ccc2O)n1.

What is the InChIKey of N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide?

The InChIKey is ULMXGNSGLBXCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O2/c1-18-11-19(3-4-20-14-29(15-20)16-34(2)17-29)12-25(32-18)28(36)33-27(21-5-7-22(30)8-6-21)24-13-23(31)9-10-26(24)35/h5-13,20,27,35H,14-17H2,1-2H3,(H,33,36).

What are the key properties of N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide?

N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 176598954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).