6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine

C25H22ClFN6O — CID 159331173

About 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine

6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine (PubChem CID 159331173) has the molecular formula C25H22ClFN6O and a molecular weight of 476.94 g/mol. Its IUPAC name is 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine
• PubChem CID: 159331173
• Molecular Formula: C25H22ClFN6O
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.15
• IUPAC Name: 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine
• SMILES: [C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1-c1ccco1
• InChI: InChI=1S/C25H22ClFN6O/c1-12-13-5-7-14(8-6-13)20(12)30-25-19(27)18(17-4-3-9-34-17)22(28-2)23(31-25)21-16-10-15(26)11-29-24(16)33-32-21/h3-4,9-14,20H,5-8H2,1H3,(H,30,31)(H,29,32,33)
• InChIKey: OKPQECBMDAXQCD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 83.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine?

The IUPAC name of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine (CID 159331173) is 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine.

What is the SMILES notation for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine?

The canonical SMILES for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine is [C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1-c1ccco1.

What is the InChIKey of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine?

The InChIKey is OKPQECBMDAXQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O/c1-12-13-5-7-14(8-6-13)20(12)30-25-19(27)18(17-4-3-9-34-17)22(28-2)23(31-25)21-16-10-15(26)11-29-24(16)33-32-21/h3-4,9-14,20H,5-8H2,1H3,(H,30,31)(H,29,32,33).

What are the key properties of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine?

6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine has a molecular weight of 476.94 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine is sourced from PubChem (CID 159331173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).