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

C22H17F6N5O3 — CID 138705387

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

6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 138705387) has the molecular formula C22H17F6N5O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is 6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid
• PubChem CID: 138705387
• Molecular Formula: C22H17F6N5O3
• Molecular Weight: 513.40 g/mol
• Exact Mass: 513.12
• IUPAC Name: 6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)nc1
• InChI: InChI=1S/C22H17F6N5O3/c23-21(24,25)14-3-1-2-12(8-14)11-32-6-7-33-19(32)16(17(31-33)22(26,27)28)18(34)30-10-15-5-4-13(9-29-15)20(35)36/h1-5,8-9H,6-7,10-11H2,(H,30,34)(H,35,36)
• InChIKey: KCWWDWGKSIKFIG-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid (CID 138705387) is 6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CNC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)nc1.

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

The InChIKey is KCWWDWGKSIKFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O3/c23-21(24,25)14-3-1-2-12(8-14)11-32-6-7-33-19(32)16(17(31-33)22(26,27)28)18(34)30-10-15-5-4-13(9-29-15)20(35)36/h1-5,8-9H,6-7,10-11H2,(H,30,34)(H,35,36).

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

6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 513.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138705387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).