4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one

C26H20ClF3N4O2 — CID 168934951

About 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one

4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one (PubChem CID 168934951) has the molecular formula C26H20ClF3N4O2 and a molecular weight of 512.92 g/mol. Its IUPAC name is 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one
• PubChem CID: 168934951
• Molecular Formula: C26H20ClF3N4O2
• Molecular Weight: 512.92 g/mol
• Exact Mass: 512.12
• IUPAC Name: 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one
• SMILES: C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2cc[nH]c(=O)c2)c1Cl
• InChI: InChI=1S/C26H20ClF3N4O2/c1-13-24-19(25(33(2)32-24)15-7-16(28)10-17(29)8-15)4-6-34(13)26(36)21-12-18(30)11-20(23(21)27)14-3-5-31-22(35)9-14/h3,5,7-13H,4,6H2,1-2H3,(H,31,35)/t13-/m0/s1
• InChIKey: JEPORDLUNDCEIO-ZDUSSCGKSA-N
• XLogP: 5.27
• TPSA: 70.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?

The IUPAC name of 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one (CID 168934951) is 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?

The canonical SMILES for 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one is C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2cc[nH]c(=O)c2)c1Cl.

What is the InChIKey of 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?

The InChIKey is JEPORDLUNDCEIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H20ClF3N4O2/c1-13-24-19(25(33(2)32-24)15-7-16(28)10-17(29)8-15)4-6-34(13)26(36)21-12-18(30)11-20(23(21)27)14-3-5-31-22(35)9-14/h3,5,7-13H,4,6H2,1-2H3,(H,31,35)/t13-/m0/s1.

What are the key properties of 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?

4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one has a molecular weight of 512.92 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one is sourced from PubChem (CID 168934951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).