[(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite

C23H26IN7O4 — CID 178061842

About [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite

[(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite (PubChem CID 178061842) has the molecular formula C23H26IN7O4 and a molecular weight of 591.41 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite.

Molecular Properties

• Compound Name: [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite
• PubChem CID: 178061842
• Molecular Formula: C23H26IN7O4
• Molecular Weight: 591.41 g/mol
• Exact Mass: 591.11
• IUPAC Name: [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite
• SMILES: Cc1cccc(-c2cc(Nc3cc(N[C@@]4(O)COCC[C@]4(O)OI)c4cnn(C)c4n3)n(C)n2)c1
• InChI: InChI=1S/C23H26IN7O4/c1-14-5-4-6-15(9-14)17-11-20(30(2)29-17)26-19-10-18(16-12-25-31(3)21(16)27-19)28-22(32)13-34-8-7-23(22,33)35-24/h4-6,9-12,32-33H,7-8,13H2,1-3H3,(H2,26,27,28)/t22-,23+/m1/s1
• InChIKey: KLBOZZARSGHXRH-PKTZIBPZSA-N
• XLogP: 3.00
• TPSA: 131.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.41
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite?

The IUPAC name of [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite (CID 178061842) is [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite.

What is the SMILES notation for [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite?

The canonical SMILES for [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite is Cc1cccc(-c2cc(Nc3cc(N[C@@]4(O)COCC[C@]4(O)OI)c4cnn(C)c4n3)n(C)n2)c1.

What is the InChIKey of [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite?

The InChIKey is KLBOZZARSGHXRH-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H26IN7O4/c1-14-5-4-6-15(9-14)17-11-20(30(2)29-17)26-19-10-18(16-12-25-31(3)21(16)27-19)28-22(32)13-34-8-7-23(22,33)35-24/h4-6,9-12,32-33H,7-8,13H2,1-3H3,(H2,26,27,28)/t22-,23+/m1/s1.

What are the key properties of [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite?

[(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite has a molecular weight of 591.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3,4-dihydroxy-3-[[1-methyl-6-[[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]amino]pyrazolo[5,4-b]pyridin-4-yl]amino]oxan-4-yl] hypoiodite is sourced from PubChem (CID 178061842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).