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

C26H28F3N5O3 — CID 169115746

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

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide (PubChem CID 169115746) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide
• PubChem CID: 169115746
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide
• SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccccc2)CN1C(=O)C1(C(F)(F)F)CC1
• InChI: InChI=1S/C26H28F3N5O3/c1-15-13-34(23(36)22(35)32-18-11-19(16-7-8-16)21(30)31-12-18)20(17-5-3-2-4-6-17)14-33(15)24(37)25(9-10-25)26(27,28)29/h2-6,11-12,15-16,20H,7-10,13-14H2,1H3,(H2,30,31)(H,32,35)/t15-,20-/m1/s1
• InChIKey: XZXPQUGGIMEAGL-FOIQADDNSA-N
• XLogP: 3.62
• TPSA: 108.63 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	515.54
LogP ≤ 5	3.62
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-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide (CID 169115746) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide.

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

The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide is C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccccc2)CN1C(=O)C1(C(F)(F)F)CC1.

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

The InChIKey is XZXPQUGGIMEAGL-FOIQADDNSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-15-13-34(23(36)22(35)32-18-11-19(16-7-8-16)21(30)31-12-18)20(17-5-3-2-4-6-17)14-33(15)24(37)25(9-10-25)26(27,28)29/h2-6,11-12,15-16,20H,7-10,13-14H2,1H3,(H2,30,31)(H,32,35)/t15-,20-/m1/s1.

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

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide has a molecular weight of 515.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-phenyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169115746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).