N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide

C26H28ClF3N8O4 — CID 78325049

About N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide

N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide (PubChem CID 78325049) has the molecular formula C26H28ClF3N8O4 and a molecular weight of 609.01 g/mol. Its IUPAC name is N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide.

Molecular Properties

• Compound Name: N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide
• PubChem CID: 78325049
• Molecular Formula: C26H28ClF3N8O4
• Molecular Weight: 609.01 g/mol
• Exact Mass: 608.19
• IUPAC Name: N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide
• SMILES: CC(C)(CNC(=O)C(N)=O)CNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)c2cc(N)nc(OCC(F)(F)F)n2)nc1
• InChI: InChI=1S/C26H28ClF3N8O4/c1-25(2,13-35-23(41)21(32)39)12-34-22(40)16-5-8-19(33-10-16)38(11-15-3-6-17(27)7-4-15)20-9-18(31)36-24(37-20)42-14-26(28,29)30/h3-10H,11-14H2,1-2H3,(H2,32,39)(H,34,40)(H,35,41)(H2,31,36,37)
• InChIKey: NMBZNXYHISNDJT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 178.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.01
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide?

The IUPAC name of N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide (CID 78325049) is N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide.

What is the SMILES notation for N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide?

The canonical SMILES for N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide is CC(C)(CNC(=O)C(N)=O)CNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)c2cc(N)nc(OCC(F)(F)F)n2)nc1.

What is the InChIKey of N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide?

The InChIKey is NMBZNXYHISNDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N8O4/c1-25(2,13-35-23(41)21(32)39)12-34-22(40)16-5-8-19(33-10-16)38(11-15-3-6-17(27)7-4-15)20-9-18(31)36-24(37-20)42-14-26(28,29)30/h3-10H,11-14H2,1-2H3,(H2,32,39)(H,34,40)(H,35,41)(H2,31,36,37).

What are the key properties of N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide?

N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide has a molecular weight of 609.01 g/mol, XLogP of 2.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[6-[[6-amino-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-[(4-chlorophenyl)methyl]amino]pyridine-3-carbonyl]amino]-2,2-dimethylpropyl]oxamide is sourced from PubChem (CID 78325049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).