2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one

C24H23F3N8O3 — CID 138661862

About 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one

2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 138661862) has the molecular formula C24H23F3N8O3 and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
• PubChem CID: 138661862
• Molecular Formula: C24H23F3N8O3
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
• SMILES: C[C@@H](Nc1c(-c2nc3cc(N4CCOCC4)c(C(F)(F)F)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1cocn1
• InChI: InChI=1S/C24H23F3N8O3/c1-12(17-10-38-11-28-17)29-21-19(23(36)32-16-9-34(2)33-20(16)21)22-30-14-7-13(24(25,26)27)18(8-15(14)31-22)35-3-5-37-6-4-35/h7-12,29H,3-6H2,1-2H3,(H,30,31)(H,32,36)/t12-/m1/s1
• InChIKey: FGKBTJYIPUBPBL-GFCCVEGCSA-N
• XLogP: 3.82
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?

The IUPAC name of 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one (CID 138661862) is 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one.

What is the SMILES notation for 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?

The canonical SMILES for 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one is C[C@@H](Nc1c(-c2nc3cc(N4CCOCC4)c(C(F)(F)F)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1cocn1.

What is the InChIKey of 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?

The InChIKey is FGKBTJYIPUBPBL-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H23F3N8O3/c1-12(17-10-38-11-28-17)29-21-19(23(36)32-16-9-34(2)33-20(16)21)22-30-14-7-13(24(25,26)27)18(8-15(14)31-22)35-3-5-37-6-4-35/h7-12,29H,3-6H2,1-2H3,(H,30,31)(H,32,36)/t12-/m1/s1.

What are the key properties of 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?

2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 528.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[5-morpholin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7-[[(1R)-1-(1,3-oxazol-4-yl)ethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 138661862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).