2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide

C23H22ClF3N6O2 — CID 143867627

About 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide

2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide (PubChem CID 143867627) has the molecular formula C23H22ClF3N6O2 and a molecular weight of 506.92 g/mol. Its IUPAC name is 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide
• PubChem CID: 143867627
• Molecular Formula: C23H22ClF3N6O2
• Molecular Weight: 506.92 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)C(C=C(N)C(F)(F)F)=Nc1ncccc1Cl
• InChI: InChI=1S/C23H22ClF3N6O2/c1-12-8-13(11-28)9-14(20(34)33-22(2,3)4)18(12)32-21(35)16(10-17(29)23(25,26)27)31-19-15(24)6-5-7-30-19/h5-10H,29H2,1-4H3,(H,32,35)(H,33,34)
• InChIKey: BYPRAHDGODBHFE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 133.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.92
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide?

The IUPAC name of 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide (CID 143867627) is 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide.

What is the SMILES notation for 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide?

The canonical SMILES for 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)C(C=C(N)C(F)(F)F)=Nc1ncccc1Cl.

What is the InChIKey of 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide?

The InChIKey is BYPRAHDGODBHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2/c1-12-8-13(11-28)9-14(20(34)33-22(2,3)4)18(12)32-21(35)16(10-17(29)23(25,26)27)31-19-15(24)6-5-7-30-19/h5-10H,29H2,1-4H3,(H,32,35)(H,33,34).

What are the key properties of 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide?

2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide has a molecular weight of 506.92 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide is sourced from PubChem (CID 143867627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).