[3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate

C26H22F3N7O3S2 — CID 172865897

About [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate

[3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate (PubChem CID 172865897) has the molecular formula C26H22F3N7O3S2 and a molecular weight of 601.64 g/mol. Its IUPAC name is [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate
• PubChem CID: 172865897
• Molecular Formula: C26H22F3N7O3S2
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.12
• IUPAC Name: [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate
• SMILES: CSc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OS(=O)(=O)C(F)(F)F)cn5ncc(C#N)c45)cn2)C3)nc1
• InChI: InChI=1S/C26H22F3N7O3S2/c1-40-22-4-3-18(31-11-22)12-35-19-6-20(35)14-34(13-19)24-5-2-16(9-32-24)23-7-21(39-41(37,38)26(27,28)29)15-36-25(23)17(8-30)10-33-36/h2-5,7,9-11,15,19-20H,6,12-14H2,1H3
• InChIKey: ZZHCNASBDIVZAC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 116.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate?

The IUPAC name of [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate (CID 172865897) is [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate.

What is the SMILES notation for [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate?

The canonical SMILES for [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate is CSc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OS(=O)(=O)C(F)(F)F)cn5ncc(C#N)c45)cn2)C3)nc1.

What is the InChIKey of [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate?

The InChIKey is ZZHCNASBDIVZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3S2/c1-40-22-4-3-18(31-11-22)12-35-19-6-20(35)14-34(13-19)24-5-2-16(9-32-24)23-7-21(39-41(37,38)26(27,28)29)15-36-25(23)17(8-30)10-33-36/h2-5,7,9-11,15,19-20H,6,12-14H2,1H3.

What are the key properties of [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate?

[3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 601.64 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-4-[6-[6-[(5-methylsulfanyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 172865897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).