2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H24ClF4N7O3 — CID 145226362

About 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 145226362) has the molecular formula C24H24ClF4N7O3 and a molecular weight of 569.95 g/mol. Its IUPAC name is 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 145226362
• Molecular Formula: C24H24ClF4N7O3
• Molecular Weight: 569.95 g/mol
• Exact Mass: 569.16
• IUPAC Name: 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: [H]/N=C/c1cc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC(F)(F)F)CN3c2cc(F)cc(Cl)c2)cnc1N
• InChI: InChI=1S/C24H24ClF4N7O3/c25-16-6-17(26)8-18(7-16)36-13-35(11-19(37)33-12-24(27,28)29)22(39)23(36)1-3-34(4-2-23)21(38)15-5-14(9-30)20(31)32-10-15/h5-10,30H,1-4,11-13H2,(H2,31,32)(H,33,37)/b30-9+
• InChIKey: PKPKGJQVIPEWHD-OOEWDAAOSA-N
• XLogP: 2.41
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.95
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 145226362) is 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C/c1cc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC(F)(F)F)CN3c2cc(F)cc(Cl)c2)cnc1N.

What is the InChIKey of 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is PKPKGJQVIPEWHD-OOEWDAAOSA-N. The full InChI is InChI=1S/C24H24ClF4N7O3/c25-16-6-17(26)8-18(7-16)36-13-35(11-19(37)33-12-24(27,28)29)22(39)23(36)1-3-34(4-2-23)21(38)15-5-14(9-30)20(31)32-10-15/h5-10,30H,1-4,11-13H2,(H2,31,32)(H,33,37)/b30-9+.

What are the key properties of 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?

2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 569.95 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 145226362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).