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

C25H23ClF3N7O4 — CID 134438487

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

4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438487) has the molecular formula C25H23ClF3N7O4 and a molecular weight of 577.95 g/mol. Its IUPAC name is 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 134438487
• Molecular Formula: C25H23ClF3N7O4
• Molecular Weight: 577.95 g/mol
• Exact Mass: 577.15
• IUPAC Name: 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: COc1c(Cl)cccc1Nc1cc(Nc2ccc(C(=O)N3CCOCC3)c(C(F)(F)F)n2)nc2[nH]n(C)c(=O)c12
• InChI: InChI=1S/C25H23ClF3N7O4/c1-35-24(38)19-16(30-15-5-3-4-14(26)20(15)39-2)12-18(33-22(19)34-35)31-17-7-6-13(21(32-17)25(27,28)29)23(37)36-8-10-40-11-9-36/h3-7,12H,8-11H2,1-2H3,(H3,30,31,32,33,34)
• InChIKey: MFCBGHDZABKBBW-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 126.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.95
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438487) is 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

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

The canonical SMILES for 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(Cl)cccc1Nc1cc(Nc2ccc(C(=O)N3CCOCC3)c(C(F)(F)F)n2)nc2[nH]n(C)c(=O)c12.

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

The InChIKey is MFCBGHDZABKBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O4/c1-35-24(38)19-16(30-15-5-3-4-14(26)20(15)39-2)12-18(33-22(19)34-35)31-17-7-6-13(21(32-17)25(27,28)29)23(37)36-8-10-40-11-9-36/h3-7,12H,8-11H2,1-2H3,(H3,30,31,32,33,34).

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

4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 577.95 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(morpholine-4-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).