3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid

C26H31F3N4O4 — CID 162611255

About 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid

3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid (PubChem CID 162611255) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid
• PubChem CID: 162611255
• Molecular Formula: C26H31F3N4O4
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.23
• IUPAC Name: 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid
• SMILES: COc1cc2c(nc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1C[C@@H](C)CC(C)(C)C1
• InChI: InChI=1S/C26H31F3N4O4/c1-15-11-17(14-25(2,3)13-15)33-20-12-21(36-4)19(9-10-22(34)35)31-23(20)32-24(33)30-16-5-7-18(8-6-16)37-26(27,28)29/h5-8,12,15,17H,9-11,13-14H2,1-4H3,(H,34,35)(H,30,31,32)/t15-,17?/m1/s1
• InChIKey: BULMTQMZJZPKCV-LDCVWXEPSA-N
• XLogP: 6.49
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid?

The IUPAC name of 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid (CID 162611255) is 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid.

What is the SMILES notation for 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid?

The canonical SMILES for 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid is COc1cc2c(nc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1C[C@@H](C)CC(C)(C)C1.

What is the InChIKey of 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid?

The InChIKey is BULMTQMZJZPKCV-LDCVWXEPSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-15-11-17(14-25(2,3)13-15)33-20-12-21(36-4)19(9-10-22(34)35)31-23(20)32-24(33)30-16-5-7-18(8-6-16)37-26(27,28)29/h5-8,12,15,17H,9-11,13-14H2,1-4H3,(H,34,35)(H,30,31,32)/t15-,17?/m1/s1.

What are the key properties of 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid?

3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid has a molecular weight of 520.55 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 162611255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).