4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C21H19ClF3N5O2 — CID 145130664

About 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 145130664) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 145130664
• Molecular Formula: C21H19ClF3N5O2
• Molecular Weight: 465.86 g/mol
• Exact Mass: 465.12
• IUPAC Name: 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: [H]/N=C(\C)c1c(NCc2c(C)noc2C)ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl
• InChI: InChI=1S/C21H19ClF3N5O2/c1-10(26)17-18(22)16(9-28-19(17)27-8-15-11(2)30-32-12(15)3)20(31)29-14-6-4-13(5-7-14)21(23,24)25/h4-7,9,26H,8H2,1-3H3,(H,27,28)(H,29,31)/b26-10+
• InChIKey: HMGOXOHRKNISTL-NSKAYECMSA-N
• XLogP: 5.61
• TPSA: 103.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.86
LogP ≤ 5	5.61
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 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 145130664) is 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is [H]/N=C(\C)c1c(NCc2c(C)noc2C)ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl.

What is the InChIKey of 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is HMGOXOHRKNISTL-NSKAYECMSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-10(26)17-18(22)16(9-28-19(17)27-8-15-11(2)30-32-12(15)3)20(31)29-14-6-4-13(5-7-14)21(23,24)25/h4-7,9,26H,8H2,1-3H3,(H,27,28)(H,29,31)/b26-10+.

What are the key properties of 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 465.86 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-ethanimidoyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 145130664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).