N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide

C22H27FN6O — CID 11486676

About N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide

N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 11486676) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide
• PubChem CID: 11486676
• Molecular Formula: C22H27FN6O
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.22
• IUPAC Name: N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccnc2C)C(C)(C)C)cc1F
• InChI: InChI=1S/C22H27FN6O/c1-14-8-9-16(11-17(14)23)12-19(30)28-20(22(3,4)5)29-21(26-13-24)27-18-7-6-10-25-15(18)2/h6-11,20H,12H2,1-5H3,(H,28,30)(H2,26,27,29)
• InChIKey: PDFSIEQIRAVVQK-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 102.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide?

The IUPAC name of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide (CID 11486676) is N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide.

What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide?

The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccnc2C)C(C)(C)C)cc1F.

What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide?

The InChIKey is PDFSIEQIRAVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-14-8-9-16(11-17(14)23)12-19(30)28-20(22(3,4)5)29-21(26-13-24)27-18-7-6-10-25-15(18)2/h6-11,20H,12H2,1-5H3,(H,28,30)(H2,26,27,29).

What are the key properties of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide?

N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 11486676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).