2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C22H19F3N4O3 — CID 146456480

About 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146456480) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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: 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 146456480
• Molecular Formula: C22H19F3N4O3
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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)c1cnc2c(c1)OCCO2
• InChI: InChI=1S/C22H19F3N4O3/c1-11-19-14(20(28(2)27-19)12-7-15(23)18(25)16(24)8-12)3-4-29(11)22(30)13-9-17-21(26-10-13)32-6-5-31-17/h7-11H,3-6H2,1-2H3/t11-/m0/s1
• InChIKey: NYPNKPYAGOOZLL-NSHDSACASA-N
• XLogP: 3.43
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146456480) is 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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)c1cnc2c(c1)OCCO2.

What is the InChIKey of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 NYPNKPYAGOOZLL-NSHDSACASA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-11-19-14(20(28(2)27-19)12-7-15(23)18(25)16(24)8-12)3-4-29(11)22(30)13-9-17-21(26-10-13)32-6-5-31-17/h7-11H,3-6H2,1-2H3/t11-/m0/s1.

What are the key properties of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 444.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 146456480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).