3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine

C27H25F3N6O2 — CID 118009829

About 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine

3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (PubChem CID 118009829) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
• PubChem CID: 118009829
• Molecular Formula: C27H25F3N6O2
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
• SMILES: COc1cc(Cn2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(CC(F)(F)F)cc1
• InChI: InChI=1S/C27H25F3N6O2/c1-35-15-21(13-33-35)20-10-22-25(32-12-20)36(26(31)34-22)14-19-7-8-23(24(9-19)37-2)38-16-18-5-3-17(4-6-18)11-27(28,29)30/h3-10,12-13,15H,11,14,16H2,1-2H3,(H2,31,34)
• InChIKey: LKPIGXCNFCFRED-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?

The IUPAC name of 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (CID 118009829) is 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine.

What is the SMILES notation for 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?

The canonical SMILES for 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is COc1cc(Cn2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(CC(F)(F)F)cc1.

What is the InChIKey of 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?

The InChIKey is LKPIGXCNFCFRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-35-15-21(13-33-35)20-10-22-25(32-12-20)36(26(31)34-22)14-19-7-8-23(24(9-19)37-2)38-16-18-5-3-17(4-6-18)11-27(28,29)30/h3-10,12-13,15H,11,14,16H2,1-2H3,(H2,31,34).

What are the key properties of 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?

3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine has a molecular weight of 522.53 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methoxy-4-[[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 118009829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).