4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C26H22F4N4O3 — CID 131992695

About 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 131992695) has the molecular formula C26H22F4N4O3 and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 131992695
• Molecular Formula: C26H22F4N4O3
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.16
• IUPAC Name: 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: CN1CC(c2ccc(CN3Cc4ccnc(Oc5ccc(C(O)C(F)(F)F)cc5F)c4C3=O)cc2)C=N1
• InChI: InChI=1S/C26H22F4N4O3/c1-33-13-19(11-32-33)16-4-2-15(3-5-16)12-34-14-18-8-9-31-24(22(18)25(34)36)37-21-7-6-17(10-20(21)27)23(35)26(28,29)30/h2-11,19,23,35H,12-14H2,1H3
• InChIKey: OSULBJNWOOYFBQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 131992695) is 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is CN1CC(c2ccc(CN3Cc4ccnc(Oc5ccc(C(O)C(F)(F)F)cc5F)c4C3=O)cc2)C=N1.

What is the InChIKey of 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The InChIKey is OSULBJNWOOYFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O3/c1-33-13-19(11-32-33)16-4-2-15(3-5-16)12-34-14-18-8-9-31-24(22(18)25(34)36)37-21-7-6-17(10-20(21)27)23(35)26(28,29)30/h2-11,19,23,35H,12-14H2,1H3.

What are the key properties of 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 514.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenoxy]-2-[[4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 131992695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).