3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane

C22H25F2N5O3 — CID 164600630

About 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane

3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane (PubChem CID 164600630) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane
• PubChem CID: 164600630
• Molecular Formula: C22H25F2N5O3
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.19
• IUPAC Name: 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane
• SMILES: CC.Cc1cc2ncc3c(n2n1)C(C)(C)CC3C(=O)Nc1cnc(C(=O)O)c(C(F)F)c1
• InChI: InChI=1S/C20H19F2N5O3.C2H6/c1-9-4-14-23-8-13-12(6-20(2,3)16(13)27(14)26-9)18(28)25-10-5-11(17(21)22)15(19(29)30)24-7-10;1-2/h4-5,7-8,12,17H,6H2,1-3H3,(H,25,28)(H,29,30);1-2H3
• InChIKey: GGMOUDYEWBNTJR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane?

The IUPAC name of 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane (CID 164600630) is 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane.

What is the SMILES notation for 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane?

The canonical SMILES for 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane is CC.Cc1cc2ncc3c(n2n1)C(C)(C)CC3C(=O)Nc1cnc(C(=O)O)c(C(F)F)c1.

What is the InChIKey of 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane?

The InChIKey is GGMOUDYEWBNTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3.C2H6/c1-9-4-14-23-8-13-12(6-20(2,3)16(13)27(14)26-9)18(28)25-10-5-11(17(21)22)15(19(29)30)24-7-10;1-2/h4-5,7-8,12,17H,6H2,1-3H3,(H,25,28)(H,29,30);1-2H3.

What are the key properties of 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane?

3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane has a molecular weight of 445.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane is sourced from PubChem (CID 164600630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).