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

C23H20F3N7O2S — CID 118009830

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

3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (PubChem CID 118009830) has the molecular formula C23H20F3N7O2S and a molecular weight of 515.52 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
• PubChem CID: 118009830
• Molecular Formula: C23H20F3N7O2S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.14
• IUPAC Name: 3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
• SMILES: COc1cc(Cn2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1csc(C(F)(F)F)n1
• InChI: InChI=1S/C23H20F3N7O2S/c1-32-10-15(8-29-32)14-6-17-20(28-7-14)33(22(27)31-17)9-13-3-4-18(19(5-13)34-2)35-11-16-12-36-21(30-16)23(24,25)26/h3-8,10,12H,9,11H2,1-2H3,(H2,27,31)
• InChIKey: JUNWLAORTWKJOM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (CID 118009830) is 3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]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-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?

The canonical SMILES for 3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is COc1cc(Cn2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1csc(C(F)(F)F)n1.

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

The InChIKey is JUNWLAORTWKJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2S/c1-32-10-15(8-29-32)14-6-17-20(28-7-14)33(22(27)31-17)9-13-3-4-18(19(5-13)34-2)35-11-16-12-36-21(30-16)23(24,25)26/h3-8,10,12H,9,11H2,1-2H3,(H2,27,31).

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

3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine has a molecular weight of 515.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 118009830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).