N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide

C29H32FN5O5 — CID 176972860

About N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide

N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 176972860) has the molecular formula C29H32FN5O5 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 176972860
• Molecular Formula: C29H32FN5O5
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide
• SMILES: COCCNCc1cc(C(=O)Nc2cc(-c3ccc(O)cc3C(=O)N3CC(F)C3)cc(C3CC3)n2)c(=O)n(C)c1
• InChI: InChI=1S/C29H32FN5O5/c1-34-14-17(13-31-7-8-40-2)9-24(28(34)38)27(37)33-26-11-19(10-25(32-26)18-3-4-18)22-6-5-21(36)12-23(22)29(39)35-15-20(30)16-35/h5-6,9-12,14,18,20,31,36H,3-4,7-8,13,15-16H2,1-2H3,(H,32,33,37)
• InChIKey: FBWHVIPWWAOWLI-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
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-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 176972860) is N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide is COCCNCc1cc(C(=O)Nc2cc(-c3ccc(O)cc3C(=O)N3CC(F)C3)cc(C3CC3)n2)c(=O)n(C)c1.

What is the InChIKey of N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is FBWHVIPWWAOWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O5/c1-34-14-17(13-31-7-8-40-2)9-24(28(34)38)27(37)33-26-11-19(10-25(32-26)18-3-4-18)22-6-5-21(36)12-23(22)29(39)35-15-20(30)16-35/h5-6,9-12,14,18,20,31,36H,3-4,7-8,13,15-16H2,1-2H3,(H,32,33,37).

What are the key properties of N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide?

N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).