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

C27H27ClF2N4O2 — CID 168935055

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

4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one (PubChem CID 168935055) has the molecular formula C27H27ClF2N4O2 and a molecular weight of 512.99 g/mol. Its IUPAC name is 4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one
• PubChem CID: 168935055
• Molecular Formula: C27H27ClF2N4O2
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.18
• IUPAC Name: 4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one
• SMILES: C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1ccc(CCC2CNC(=O)C2)cc1Cl
• InChI: InChI=1S/C27H27ClF2N4O2/c1-15-25-22(26(33(2)32-25)18-11-19(29)13-20(30)12-18)7-8-34(15)27(36)21-6-5-16(9-23(21)28)3-4-17-10-24(35)31-14-17/h5-6,9,11-13,15,17H,3-4,7-8,10,14H2,1-2H3,(H,31,35)/t15-,17?/m0/s1
• InChIKey: LPSUZKVZKQJEMP-MYJWUSKBSA-N
• XLogP: 4.85
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one (CID 168935055) is 4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one.

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

The canonical SMILES for 4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one is C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1ccc(CCC2CNC(=O)C2)cc1Cl.

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

The InChIKey is LPSUZKVZKQJEMP-MYJWUSKBSA-N. The full InChI is InChI=1S/C27H27ClF2N4O2/c1-15-25-22(26(33(2)32-25)18-11-19(29)13-20(30)12-18)7-8-34(15)27(36)21-6-5-16(9-23(21)28)3-4-17-10-24(35)31-14-17/h5-6,9,11-13,15,17H,3-4,7-8,10,14H2,1-2H3,(H,31,35)/t15-,17?/m0/s1.

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

4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 512.99 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-chloro-4-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168935055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).