6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid

C23H19F6N5O3 — CID 129030662

About 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid

6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid (PubChem CID 129030662) has the molecular formula C23H19F6N5O3 and a molecular weight of 527.43 g/mol. Its IUPAC name is 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid
• PubChem CID: 129030662
• Molecular Formula: C23H19F6N5O3
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.14
• IUPAC Name: 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid
• SMILES: CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cn1
• InChI: InChI=1S/C23H19F6N5O3/c1-12(16-6-5-14(10-30-16)21(36)37)31-19(35)17-18(23(27,28)29)32-34-8-7-33(20(17)34)11-13-3-2-4-15(9-13)22(24,25)26/h2-6,9-10,12H,7-8,11H2,1H3,(H,31,35)(H,36,37)
• InChIKey: BWSBETVIMMGNJW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid (CID 129030662) is 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid is CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cn1.

What is the InChIKey of 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid?

The InChIKey is BWSBETVIMMGNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N5O3/c1-12(16-6-5-14(10-30-16)21(36)37)31-19(35)17-18(23(27,28)29)32-34-8-7-33(20(17)34)11-13-3-2-4-15(9-13)22(24,25)26/h2-6,9-10,12H,7-8,11H2,1H3,(H,31,35)(H,36,37).

What are the key properties of 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid?

6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid has a molecular weight of 527.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 129030662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).