[(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

C24H19ClF2N4O — CID 146458008

About [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

[(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (PubChem CID 146458008) has the molecular formula C24H19ClF2N4O and a molecular weight of 452.89 g/mol. Its IUPAC name is [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.

Molecular Properties

• Compound Name: [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
• PubChem CID: 146458008
• Molecular Formula: C24H19ClF2N4O
• Molecular Weight: 452.89 g/mol
• Exact Mass: 452.12
• IUPAC Name: [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
• SMILES: C[C@H]1c2nn(C)c(-c3ccc(Cl)c(F)c3F)c2CCN1C(=O)c1ccc2ncccc2c1
• InChI: InChI=1S/C24H19ClF2N4O/c1-13-22-17(23(30(2)29-22)16-6-7-18(25)21(27)20(16)26)9-11-31(13)24(32)15-5-8-19-14(12-15)4-3-10-28-19/h3-8,10,12-13H,9,11H2,1-2H3/t13-/m0/s1
• InChIKey: QZCYWFLNRWNAEZ-ZDUSSCGKSA-N
• XLogP: 5.33
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.89
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?

The IUPAC name of [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (CID 146458008) is [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.

What is the SMILES notation for [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?

The canonical SMILES for [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is C[C@H]1c2nn(C)c(-c3ccc(Cl)c(F)c3F)c2CCN1C(=O)c1ccc2ncccc2c1.

What is the InChIKey of [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?

The InChIKey is QZCYWFLNRWNAEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19ClF2N4O/c1-13-22-17(23(30(2)29-22)16-6-7-18(25)21(27)20(16)26)9-11-31(13)24(32)15-5-8-19-14(12-15)4-3-10-28-19/h3-8,10,12-13H,9,11H2,1-2H3/t13-/m0/s1.

What are the key properties of [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?

[(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone has a molecular weight of 452.89 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-3-(4-chloro-2,3-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 146458008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).