(7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C24H24F3N5O4 — CID 162567563

About (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 162567563) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 162567563
• Molecular Formula: C24H24F3N5O4
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.18
• IUPAC Name: (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1cc(-c2cc(C)c3c(n2)[C@H](C2CCOC2)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
• InChI: InChI=1S/C24H24F3N5O4/c1-13-6-17(15-7-18(34-2)22(35-3)28-8-15)30-20-19(13)23(33)32(21(20)14-4-5-36-11-14)16-9-29-31(10-16)12-24(25,26)27/h6-10,14,21H,4-5,11-12H2,1-3H3/t14?,21-/m0/s1
• InChIKey: JLESXBGSSOIPQH-YNNZGITBSA-N
• XLogP: 3.97
• TPSA: 91.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 162567563) is (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc(-c2cc(C)c3c(n2)[C@H](C2CCOC2)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.

What is the InChIKey of (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is JLESXBGSSOIPQH-YNNZGITBSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-13-6-17(15-7-18(34-2)22(35-3)28-8-15)30-20-19(13)23(33)32(21(20)14-4-5-36-11-14)16-9-29-31(10-16)12-24(25,26)27/h6-10,14,21H,4-5,11-12H2,1-3H3/t14?,21-/m0/s1.

What are the key properties of (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

(7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 503.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 162567563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).