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

C22H21F3N6O3 — CID 134438774

IUPAC4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccc(Nc2cc(Nc3cccc(C(F)(F)F)n3)nc3[nH]n(C)c(=O)c23)c(OC)c1
InChIInChI=1S/C22H21F3N6O3/c1-31-21(32)19-14(26-13-8-7-12(11-33-2)9-15(13)34-3)10-18(29-20(19)30-31)28-17-6-4-5-16(27-17)22(23,24)25/h4-10H,11H2,1-3H3,(H3,26,27,28,29,30)
InChIKeySUZNOOJGDNRDTR-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.32
Rot. Bonds7

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

4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438774) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438774
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccc(Nc2cc(Nc3cccc(C(F)(F)F)n3)nc3[nH]n(C)c(=O)c23)c(OC)c1
InChIInChI=1S/C22H21F3N6O3/c1-31-21(32)19-14(26-13-8-7-12(11-33-2)9-15(13)34-3)10-18(29-20(19)30-31)28-17-6-4-5-16(27-17)22(23,24)25/h4-10H,11H2,1-3H3,(H3,26,27,28,29,30)
InChIKeySUZNOOJGDNRDTR-UHFFFAOYSA-N
XLogP4.32
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438774) is 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is COCc1ccc(Nc2cc(Nc3cccc(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]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is SUZNOOJGDNRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-31-21(32)19-14(26-13-8-7-12(11-33-2)9-15(13)34-3)10-18(29-20(19)30-31)28-17-6-4-5-16(27-17)22(23,24)25/h4-10H,11H2,1-3H3,(H3,26,27,28,29,30).
What are the key properties of 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 474.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).