[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate

C19H15ClF3N5O3 — CID 174232124

About [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate

[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 174232124) has the molecular formula C19H15ClF3N5O3 and a molecular weight of 453.81 g/mol. Its IUPAC name is [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate
• PubChem CID: 174232124
• Molecular Formula: C19H15ClF3N5O3
• Molecular Weight: 453.81 g/mol
• Exact Mass: 453.08
• IUPAC Name: [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate
• SMILES: CC1(C)CC(C(=O)NOC(=O)c2ncccc2C(F)(F)F)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C19H15ClF3N5O3/c1-18(2)7-9(10-8-25-13-6-12(20)26-28(13)15(10)18)16(29)27-31-17(30)14-11(19(21,22)23)4-3-5-24-14/h3-6,8-9H,7H2,1-2H3,(H,27,29)
• InChIKey: CKZCZQHXRZUIEQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.81
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate?

The IUPAC name of [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate (CID 174232124) is [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate.

What is the SMILES notation for [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate?

The canonical SMILES for [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate is CC1(C)CC(C(=O)NOC(=O)c2ncccc2C(F)(F)F)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate?

The InChIKey is CKZCZQHXRZUIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O3/c1-18(2)7-9(10-8-25-13-6-12(20)26-28(13)15(10)18)16(29)27-31-17(30)14-11(19(21,22)23)4-3-5-24-14/h3-6,8-9H,7H2,1-2H3,(H,27,29).

What are the key properties of [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate?

[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 453.81 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 174232124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).