(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H20FN3O2 — CID 92714255

About (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714255) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 92714255
• Molecular Formula: C22H20FN3O2
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.15
• IUPAC Name: (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2C(=O)c3cccnc3[C@H]2Nc2cc(F)ccc2C)cc1
• InChI: InChI=1S/C22H20FN3O2/c1-14-5-8-16(23)12-19(14)25-21-20-18(4-3-11-24-20)22(27)26(21)13-15-6-9-17(28-2)10-7-15/h3-12,21,25H,13H2,1-2H3/t21-/m0/s1
• InChIKey: HTMLNSZYMHJZKF-NRFANRHFSA-N
• XLogP: 4.30
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714255) is (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3cccnc3[C@H]2Nc2cc(F)ccc2C)cc1.

What is the InChIKey of (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is HTMLNSZYMHJZKF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-14-5-8-16(23)12-19(14)25-21-20-18(4-3-11-24-20)22(27)26(21)13-15-6-9-17(28-2)10-7-15/h3-12,21,25H,13H2,1-2H3/t21-/m0/s1.

What are the key properties of (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 377.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).