[5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone

C25H24F2N6O2 — CID 153470511

About [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone

[5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone (PubChem CID 153470511) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
• PubChem CID: 153470511
• Molecular Formula: C25H24F2N6O2
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.19
• IUPAC Name: [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
• SMILES: COc1c(F)cc(-c2c3c(nn2C)C2CCCC(C3)N2C(=O)c2nn(C)c3ncccc23)cc1F
• InChI: InChI=1S/C25H24F2N6O2/c1-31-22(13-10-17(26)23(35-3)18(27)11-13)16-12-14-6-4-8-19(20(16)29-31)33(14)25(34)21-15-7-5-9-28-24(15)32(2)30-21/h5,7,9-11,14,19H,4,6,8,12H2,1-3H3
• InChIKey: MOEQCDBALMMMSC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?

The IUPAC name of [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone (CID 153470511) is [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone.

What is the SMILES notation for [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?

The canonical SMILES for [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone is COc1c(F)cc(-c2c3c(nn2C)C2CCCC(C3)N2C(=O)c2nn(C)c3ncccc23)cc1F.

What is the InChIKey of [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?

The InChIKey is MOEQCDBALMMMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-31-22(13-10-17(26)23(35-3)18(27)11-13)16-12-14-6-4-8-19(20(16)29-31)33(14)25(34)21-15-7-5-9-28-24(15)32(2)30-21/h5,7,9-11,14,19H,4,6,8,12H2,1-3H3.

What are the key properties of [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?

[5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone has a molecular weight of 478.50 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone is sourced from PubChem (CID 153470511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).