(4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C24H18BrF3N4O — CID 146457013

About (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

(4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146457013) has the molecular formula C24H18BrF3N4O and a molecular weight of 515.33 g/mol. Its IUPAC name is (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 146457013
• Molecular Formula: C24H18BrF3N4O
• Molecular Weight: 515.33 g/mol
• Exact Mass: 514.06
• IUPAC Name: (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• SMILES: C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1ccc2nccc(Br)c2c1
• InChI: InChI=1S/C24H18BrF3N4O/c1-12-22-15(23(31(2)30-22)14-10-18(26)21(28)19(27)11-14)6-8-32(12)24(33)13-3-4-20-16(9-13)17(25)5-7-29-20/h3-5,7,9-12H,6,8H2,1-2H3/t12-/m0/s1
• InChIKey: GVDJXEGZDBDBPR-LBPRGKRZSA-N
• XLogP: 5.57
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.33
LogP ≤ 5	5.57
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 (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The IUPAC name of (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146457013) is (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

What is the SMILES notation for (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The canonical SMILES for (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1ccc2nccc(Br)c2c1.

What is the InChIKey of (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The InChIKey is GVDJXEGZDBDBPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H18BrF3N4O/c1-12-22-15(23(31(2)30-22)14-10-18(26)21(28)19(27)11-14)6-8-32(12)24(33)13-3-4-20-16(9-13)17(25)5-7-29-20/h3-5,7,9-12H,6,8H2,1-2H3/t12-/m0/s1.

What are the key properties of (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

(4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 515.33 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146457013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).