4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

About 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438508) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name	4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID	134438508
Molecular Formula	C23H23F3N6O4
Molecular Weight	504.47 g/mol
Exact Mass	504.17
IUPAC Name	4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILES	COCc1ccc(Nc2cc(Nc3ccc(OC)c(C(F)(F)F)n3)nc3[nH]n(C)c(=O)c23)c(OC)c1
InChI	InChI=1S/C23H23F3N6O4/c1-32-22(33)19-14(27-13-6-5-12(11-34-2)9-16(13)36-4)10-18(30-21(19)31-32)28-17-8-7-15(35-3)20(29-17)23(24,25)26/h5-10H,11H2,1-4H3,(H3,27,28,29,30,31)
InChIKey	AEKHSZRDPTYGHN-UHFFFAOYSA-N
XLogP	4.33
TPSA	115.32 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438508) is 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

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

The canonical SMILES for 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is COCc1ccc(Nc2cc(Nc3ccc(OC)c(C(F)(F)F)n3)nc3[nH]n(C)c(=O)c23)c(OC)c1.

What is the InChIKey of 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is AEKHSZRDPTYGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-32-22(33)19-14(27-13-6-5-12(11-34-2)9-16(13)36-4)10-18(30-21(19)31-32)28-17-8-7-15(35-3)20(29-17)23(24,25)26/h5-10H,11H2,1-4H3,(H3,27,28,29,30,31).

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

4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 504.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).