2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one

C21H21F3N6O2 — CID 131995162

About 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one

2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 131995162) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 131995162
• Molecular Formula: C21H21F3N6O2
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.17
• IUPAC Name: 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
• SMILES: CNc1ncc(-c2ccc3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1OC
• InChI: InChI=1S/C21H21F3N6O2/c1-20(2)17-14(19(31)30(20)13-9-27-29(10-13)11-21(22,23)24)5-6-15(28-17)12-7-16(32-4)18(25-3)26-8-12/h5-10H,11H2,1-4H3,(H,25,26)
• InChIKey: CRZZKUCMEWWYOA-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one (CID 131995162) is 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one is CNc1ncc(-c2ccc3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1OC.

What is the InChIKey of 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is CRZZKUCMEWWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-20(2)17-14(19(31)30(20)13-9-27-29(10-13)11-21(22,23)24)5-6-15(28-17)12-7-16(32-4)18(25-3)26-8-12/h5-10H,11H2,1-4H3,(H,25,26).

What are the key properties of 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?

2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 446.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 131995162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).