N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide

C26H29F3IN5O2 — CID 169238702

About N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide

N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide (PubChem CID 169238702) has the molecular formula C26H29F3IN5O2 and a molecular weight of 627.45 g/mol. Its IUPAC name is N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide
• PubChem CID: 169238702
• Molecular Formula: C26H29F3IN5O2
• Molecular Weight: 627.45 g/mol
• Exact Mass: 627.13
• IUPAC Name: N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide
• SMILES: Cc1cc(C(=O)NNC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)c(F)c(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C26H29F3IN5O2/c1-16-14-19(21(27)22(31-16)35-12-8-26(28,29)9-13-35)24(37)33-32-23(36)18-3-2-17(30)15-20(18)34-10-6-25(4-5-25)7-11-34/h2-3,14-15H,4-13H2,1H3,(H,32,36)(H,33,37)
• InChIKey: OJEMHFJEYLDVHA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.45
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide?

The IUPAC name of N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide (CID 169238702) is N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide.

What is the SMILES notation for N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide?

The canonical SMILES for N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide is Cc1cc(C(=O)NNC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)c(F)c(N2CCC(F)(F)CC2)n1.

What is the InChIKey of N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide?

The InChIKey is OJEMHFJEYLDVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3IN5O2/c1-16-14-19(21(27)22(31-16)35-12-8-26(28,29)9-13-35)24(37)33-32-23(36)18-3-2-17(30)15-20(18)34-10-6-25(4-5-25)7-11-34/h2-3,14-15H,4-13H2,1H3,(H,32,36)(H,33,37).

What are the key properties of N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide?

N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide has a molecular weight of 627.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(4,4-difluoropiperidin-1-yl)-3-fluoro-6-methylpyridine-4-carbohydrazide is sourced from PubChem (CID 169238702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).