methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate

C25H18F4N4O4 — CID 163930810

IUPACmethyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(C)cccc3C(F)(F)F)c3cc(CC(N)=O)cnc23)c(F)c1
InChIInChI=1S/C25H18F4N4O4/c1-12-4-3-5-16(25(27,28)29)20(12)23(35)33-18-8-13(9-19(30)34)11-31-22(18)21(32-33)15-7-6-14(10-17(15)26)24(36)37-2/h3-8,10-11H,9H2,1-2H3,(H2,30,34)
InChIKeyRINJOQKAQPEIFV-UHFFFAOYSA-N
MW514.44 g/mol
LogP4.07
Rot. Bonds5

About methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate

methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 163930810) has the molecular formula C25H18F4N4O4 and a molecular weight of 514.44 g/mol. Its IUPAC name is methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
PubChem CID163930810
Molecular FormulaC25H18F4N4O4
Molecular Weight514.44 g/mol
Exact Mass514.13
IUPAC Namemethyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(C)cccc3C(F)(F)F)c3cc(CC(N)=O)cnc23)c(F)c1
InChIInChI=1S/C25H18F4N4O4/c1-12-4-3-5-16(25(27,28)29)20(12)23(35)33-18-8-13(9-19(30)34)11-31-22(18)21(32-33)15-7-6-14(10-17(15)26)24(36)37-2/h3-8,10-11H,9H2,1-2H3,(H2,30,34)
InChIKeyRINJOQKAQPEIFV-UHFFFAOYSA-N
XLogP4.07
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296100
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90038371
[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
CID 144574876
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90041617
methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
CID 90039300
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-d]pyrimidin-3-yl]-3-fluorobenzoic acid
CID 155538306
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 118259248
4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 118285923
methyl 4-[1-(2-chloro-6-prop-1-enylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 123353151
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
CID 90039069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate (CID 163930810) is methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(C)cccc3C(F)(F)F)c3cc(CC(N)=O)cnc23)c(F)c1.
What is the InChIKey of methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is RINJOQKAQPEIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O4/c1-12-4-3-5-16(25(27,28)29)20(12)23(35)33-18-8-13(9-19(30)34)11-31-22(18)21(32-33)15-7-6-14(10-17(15)26)24(36)37-2/h3-8,10-11H,9H2,1-2H3,(H2,30,34).
What are the key properties of methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 514.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 163930810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).