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

C27H23F3N6O — CID 137404922

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

4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 137404922) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 137404922
• Molecular Formula: C27H23F3N6O
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.19
• IUPAC Name: 4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: CN1CC(c2ccc(C(F)(F)F)cc2)Oc2ccc(Cn3cnc4cc(-c5cnn(C)c5)cnc43)cc21
• InChI: InChI=1S/C27H23F3N6O/c1-34-15-25(18-4-6-21(7-5-18)27(28,29)30)37-24-8-3-17(9-23(24)34)13-36-16-32-22-10-19(11-31-26(22)36)20-12-33-35(2)14-20/h3-12,14,16,25H,13,15H2,1-2H3
• InChIKey: QZEFMCZKYDXGNC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 61.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine (CID 137404922) is 4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine is CN1CC(c2ccc(C(F)(F)F)cc2)Oc2ccc(Cn3cnc4cc(-c5cnn(C)c5)cnc43)cc21.

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

The InChIKey is QZEFMCZKYDXGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c1-34-15-25(18-4-6-21(7-5-18)27(28,29)30)37-24-8-3-17(9-23(24)34)13-36-16-32-22-10-19(11-31-26(22)36)20-12-33-35(2)14-20/h3-12,14,16,25H,13,15H2,1-2H3.

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

4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 504.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 137404922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).