6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C24H21ClF3N7O3 — CID 134438506

About 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438506) has the molecular formula C24H21ClF3N7O3 and a molecular weight of 547.93 g/mol. Its IUPAC name is 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 134438506
• Molecular Formula: C24H21ClF3N7O3
• Molecular Weight: 547.93 g/mol
• Exact Mass: 547.13
• IUPAC Name: 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: COc1c(Cl)cccc1Nc1cc(Nc2ccc(C(=O)N3CCC3)c(C(F)(F)F)n2)nc2[nH]n(C)c(=O)c12
• InChI: InChI=1S/C24H21ClF3N7O3/c1-34-23(37)18-15(29-14-6-3-5-13(25)19(14)38-2)11-17(32-21(18)33-34)30-16-8-7-12(20(31-16)24(26,27)28)22(36)35-9-4-10-35/h3,5-8,11H,4,9-10H2,1-2H3,(H3,29,30,31,32,33)
• InChIKey: FYIBRFQLRXFLPF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.93
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438506) is 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(Cl)cccc1Nc1cc(Nc2ccc(C(=O)N3CCC3)c(C(F)(F)F)n2)nc2[nH]n(C)c(=O)c12.

What is the InChIKey of 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is FYIBRFQLRXFLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N7O3/c1-34-23(37)18-15(29-14-6-3-5-13(25)19(14)38-2)11-17(32-21(18)33-34)30-16-8-7-12(20(31-16)24(26,27)28)22(36)35-9-4-10-35/h3,5-8,11H,4,9-10H2,1-2H3,(H3,29,30,31,32,33).

What are the key properties of 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 547.93 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(azetidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).