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

C27H26ClF3N4O2 — CID 175682941

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

4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one (PubChem CID 175682941) has the molecular formula C27H26ClF3N4O2 and a molecular weight of 530.98 g/mol. Its IUPAC name is 4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one
• PubChem CID: 175682941
• Molecular Formula: C27H26ClF3N4O2
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one
• SMILES: CC1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(CCC2CNC(=O)C2)c1Cl
• InChI: InChI=1S/C27H26ClF3N4O2/c1-14-25-21(26(34(2)33-25)17-9-18(29)11-19(30)10-17)5-6-35(14)27(37)22-12-20(31)8-16(24(22)28)4-3-15-7-23(36)32-13-15/h8-12,14-15H,3-7,13H2,1-2H3,(H,32,36)
• InChIKey: GCECEQFMYYEKRS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one (CID 175682941) is 4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one.

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

The canonical SMILES for 4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one is CC1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(CCC2CNC(=O)C2)c1Cl.

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

The InChIKey is GCECEQFMYYEKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O2/c1-14-25-21(26(34(2)33-25)17-9-18(29)11-19(30)10-17)5-6-35(14)27(37)22-12-20(31)8-16(24(22)28)4-3-15-7-23(36)32-13-15/h8-12,14-15H,3-7,13H2,1-2H3,(H,32,36).

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

4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one has a molecular weight of 530.98 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-chloro-3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 175682941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).