N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide

C24H24ClF4N5O3 — CID 169115772

About N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide (PubChem CID 169115772) has the molecular formula C24H24ClF4N5O3 and a molecular weight of 541.93 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide
• PubChem CID: 169115772
• Molecular Formula: C24H24ClF4N5O3
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.15
• IUPAC Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide
• SMILES: Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)C3(C(F)(F)F)CC3)C[C@@H]2c2ccc(F)c(Cl)c2)cnc1N
• InChI: InChI=1S/C24H24ClF4N5O3/c1-12-7-15(9-31-19(12)30)32-20(35)21(36)34-10-13(2)33(22(37)23(5-6-23)24(27,28)29)11-18(34)14-3-4-17(26)16(25)8-14/h3-4,7-9,13,18H,5-6,10-11H2,1-2H3,(H2,30,31)(H,32,35)/t13-,18-/m1/s1
• InChIKey: PGQMCLUKWGXORC-FZKQIMNGSA-N
• XLogP: 3.85
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide (CID 169115772) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)C3(C(F)(F)F)CC3)C[C@@H]2c2ccc(F)c(Cl)c2)cnc1N.

What is the InChIKey of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?

The InChIKey is PGQMCLUKWGXORC-FZKQIMNGSA-N. The full InChI is InChI=1S/C24H24ClF4N5O3/c1-12-7-15(9-31-19(12)30)32-20(35)21(36)34-10-13(2)33(22(37)23(5-6-23)24(27,28)29)11-18(34)14-3-4-17(26)16(25)8-14/h3-4,7-9,13,18H,5-6,10-11H2,1-2H3,(H2,30,31)(H,32,35)/t13-,18-/m1/s1.

What are the key properties of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide has a molecular weight of 541.93 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169115772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).