3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid

C25H29F3N4O3 — CID 162611262

About 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid

3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid (PubChem CID 162611262) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid
• PubChem CID: 162611262
• Molecular Formula: C25H29F3N4O3
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.22
• IUPAC Name: 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid
• SMILES: CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)cnc32)CC(C)(C)C1
• InChI: InChI=1S/C25H29F3N4O3/c1-15-10-18(13-24(2,3)12-15)32-22-20(11-16(14-29-22)4-9-21(33)34)31-23(32)30-17-5-7-19(8-6-17)35-25(26,27)28/h5-8,11,14-15,18H,4,9-10,12-13H2,1-3H3,(H,30,31)(H,33,34)
• InChIKey: WAIDRIOMFQKCPX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid?

The IUPAC name of 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid (CID 162611262) is 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid.

What is the SMILES notation for 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid?

The canonical SMILES for 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid is CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)cnc32)CC(C)(C)C1.

What is the InChIKey of 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid?

The InChIKey is WAIDRIOMFQKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-15-10-18(13-24(2,3)12-15)32-22-20(11-16(14-29-22)4-9-21(33)34)31-23(32)30-17-5-7-19(8-6-17)35-25(26,27)28/h5-8,11,14-15,18H,4,9-10,12-13H2,1-3H3,(H,30,31)(H,33,34).

What are the key properties of 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid?

3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid has a molecular weight of 490.53 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid is sourced from PubChem (CID 162611262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).