3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid

C21H17F3N4O4 — CID 51971678

About 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid

3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid (PubChem CID 51971678) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
• PubChem CID: 51971678
• Molecular Formula: C21H17F3N4O4
• Molecular Weight: 446.39 g/mol
• Exact Mass: 446.12
• IUPAC Name: 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1cccc(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccccc2OC(F)(F)F)c1
• InChI: InChI=1S/C21H17F3N4O4/c22-21(23,24)32-16-7-2-1-6-14(16)18-17-15(25-11-26-17)8-9-28(18)20(31)27-13-5-3-4-12(10-13)19(29)30/h1-7,10-11,18H,8-9H2,(H,25,26)(H,27,31)(H,29,30)/t18-/m1/s1
• InChIKey: XGLAWFHWQZMCNP-GOSISDBHSA-N
• XLogP: 4.19
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid (CID 51971678) is 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccccc2OC(F)(F)F)c1.

What is the InChIKey of 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid?

The InChIKey is XGLAWFHWQZMCNP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)32-16-7-2-1-6-14(16)18-17-15(25-11-26-17)8-9-28(18)20(31)27-13-5-3-4-12(10-13)19(29)30/h1-7,10-11,18H,8-9H2,(H,25,26)(H,27,31)(H,29,30)/t18-/m1/s1.

What are the key properties of 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid?

3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid has a molecular weight of 446.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 51971678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).