methyl 5-[(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

C20H17ClF3N5O3 — CID 164600412

About methyl 5-[(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

methyl 5-[(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 164600412) has the molecular formula C20H17ClF3N5O3 and a molecular weight of 467.84 g/mol. Its IUPAC name is methyl 5-[(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: methyl 5-[(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: 164600412
• Molecular Formula: C20H17ClF3N5O3
• Molecular Weight: 467.84 g/mol
• Exact Mass: 467.10
• IUPAC Name: methyl 5-[(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: COC(=O)c1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)cc1C(F)(F)F
• InChI: InChI=1S/C20H17ClF3N5O3/c1-19(2)6-10(11-8-25-14-5-13(21)28-29(14)16(11)19)17(30)27-9-4-12(20(22,23)24)15(26-7-9)18(31)32-3/h4-5,7-8,10H,6H2,1-3H3,(H,27,30)
• InChIKey: SZSHQZZQHHKAPM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.84
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(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 methyl 5-[(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 164600412) is methyl 5-[(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 methyl 5-[(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 methyl 5-[(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 COC(=O)c1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)cc1C(F)(F)F.

What is the InChIKey of methyl 5-[(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 SZSHQZZQHHKAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3/c1-19(2)6-10(11-8-25-14-5-13(21)28-29(14)16(11)19)17(30)27-9-4-12(20(22,23)24)15(26-7-9)18(31)32-3/h4-5,7-8,10H,6H2,1-3H3,(H,27,30).

What are the key properties of methyl 5-[(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?

methyl 5-[(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 467.84 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(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 164600412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).