2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

C23H22F4N6O3 — CID 137079174

About 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137079174) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137079174
• Molecular Formula: C23H22F4N6O3
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
• SMILES: COc1cc(-c2ccc3c(O)n(-c4cnn(CC(F)(F)F)c4)c(N4CC[C@@H](F)C4)c3n2)cnc1OC
• InChI: InChI=1S/C23H22F4N6O3/c1-35-18-7-13(8-28-20(18)36-2)17-4-3-16-19(30-17)21(31-6-5-14(24)10-31)33(22(16)34)15-9-29-32(11-15)12-23(25,26)27/h3-4,7-9,11,14,34H,5-6,10,12H2,1-2H3/t14-/m1/s1
• InChIKey: QQUMDFQSNKEQPV-CQSZACIVSA-N
• XLogP: 4.12
• TPSA: 90.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137079174) is 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?

The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(O)n(-c4cnn(CC(F)(F)F)c4)c(N4CC[C@@H](F)C4)c3n2)cnc1OC.

What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?

The InChIKey is QQUMDFQSNKEQPV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22F4N6O3/c1-35-18-7-13(8-28-20(18)36-2)17-4-3-16-19(30-17)21(31-6-5-14(24)10-31)33(22(16)34)15-9-29-32(11-15)12-23(25,26)27/h3-4,7-9,11,14,34H,5-6,10,12H2,1-2H3/t14-/m1/s1.

What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?

2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 506.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6-dimethoxy-3-pyridinyl)-7-[(3R)-3-fluoropyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137079174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).