2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol

C22H22F3N5O3 — CID 162618171

About 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol

2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol (PubChem CID 162618171) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol.

Molecular Properties

• Compound Name: 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol
• PubChem CID: 162618171
• Molecular Formula: C22H22F3N5O3
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.17
• IUPAC Name: 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol
• SMILES: COc1cncc(-c2cc(C)c3c(n2)C2(CCOC2)N(c2cnn(CC(F)(F)F)c2)C3O)c1
• InChI: InChI=1S/C22H22F3N5O3/c1-13-5-17(14-6-16(32-2)9-26-7-14)28-19-18(13)20(31)30(21(19)3-4-33-12-21)15-8-27-29(10-15)11-22(23,24)25/h5-10,20,31H,3-4,11-12H2,1-2H3
• InChIKey: GGYGRYSJPBFXLC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol?

The IUPAC name of 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol (CID 162618171) is 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol.

What is the SMILES notation for 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol?

The canonical SMILES for 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol is COc1cncc(-c2cc(C)c3c(n2)C2(CCOC2)N(c2cnn(CC(F)(F)F)c2)C3O)c1.

What is the InChIKey of 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol?

The InChIKey is GGYGRYSJPBFXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-13-5-17(14-6-16(32-2)9-26-7-14)28-19-18(13)20(31)30(21(19)3-4-33-12-21)15-8-27-29(10-15)11-22(23,24)25/h5-10,20,31H,3-4,11-12H2,1-2H3.

What are the key properties of 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol?

2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol has a molecular weight of 461.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol is sourced from PubChem (CID 162618171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).