[5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C21H19F3N4O2 — CID 146515863

About [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

[5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146515863) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 146515863
• Molecular Formula: C21H19F3N4O2
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.15
• IUPAC Name: [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• SMILES: COCc1cncc(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)C2)c1
• InChI: InChI=1S/C21H19F3N4O2/c1-27-20(13-6-16(22)19(24)17(23)7-13)15-3-4-28(10-18(15)26-27)21(29)14-5-12(11-30-2)8-25-9-14/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: CGCRXHDTAIKQNI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The IUPAC name of [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146515863) is [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

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

The canonical SMILES for [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is COCc1cncc(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)C2)c1.

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

The InChIKey is CGCRXHDTAIKQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-27-20(13-6-16(22)19(24)17(23)7-13)15-3-4-28(10-18(15)26-27)21(29)14-5-12(11-30-2)8-25-9-14/h5-9H,3-4,10-11H2,1-2H3.

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

[5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 416.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(methoxymethyl)-3-pyridinyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146515863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).