methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate

C22H13ClF3N5O4 — CID 53482586

IUPACmethyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCOC(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21
InChIInChI=1S/C22H13ClF3N5O4/c1-34-21(33)31-19-15(3-2-5-28-19)17(29-31)11-30-6-4-16(22(24,25)26)18(20(30)32)35-14-8-12(10-27)7-13(23)9-14/h2-9H,11H2,1H3
InChIKeyKXTIHLOCTALMGK-UHFFFAOYSA-N
MW503.82 g/mol
LogP4.59
Rot. Bonds4

About methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate

methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate (PubChem CID 53482586) has the molecular formula C22H13ClF3N5O4 and a molecular weight of 503.82 g/mol. Its IUPAC name is methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
PubChem CID53482586
Molecular FormulaC22H13ClF3N5O4
Molecular Weight503.82 g/mol
Exact Mass503.06
IUPAC Namemethyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCOC(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21
InChIInChI=1S/C22H13ClF3N5O4/c1-34-21(33)31-19-15(3-2-5-28-19)17(29-31)11-30-6-4-16(22(24,25)26)18(20(30)32)35-14-8-12(10-27)7-13(23)9-14/h2-9H,11H2,1H3
InChIKeyKXTIHLOCTALMGK-UHFFFAOYSA-N
XLogP4.59
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.82
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate with MolForge

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Related Compounds

3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 121286661
N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid
CID 53482647
[1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate
CID 87404956
2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate
CID 89405141
3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile
CID 71261281
2-[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-pyridin-4-ylacetamide
CID 146000080
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 56833850
[3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 56935741
3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 134958541
3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
CID 59529774
methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate
CID 130436021

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate (CID 53482586) is methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate is COC(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21.
What is the InChIKey of methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is KXTIHLOCTALMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N5O4/c1-34-21(33)31-19-15(3-2-5-28-19)17(29-31)11-30-6-4-16(22(24,25)26)18(20(30)32)35-14-8-12(10-27)7-13(23)9-14/h2-9H,11H2,1H3.
What are the key properties of methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 503.82 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 53482586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).