ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate

C43H31F5N14O4 — CID 123534520

IUPACethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate
SMILESCCOC(=O)C1(C)CC(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4nc(-c5ccc(F)c(Cn6nc(-c7ncc8c(n7)NC(=O)C8(N)C(F)(F)F)c7cccnc76)c5)ccc34)nnc21
InChIInChI=1S/C43H31F5N14O4/c1-3-66-40(65)41(2)16-29(63)53-36-32(41)57-58-35(55-36)31-24-11-13-28(52-38(24)62(60-31)18-21-7-4-5-9-26(21)44)20-10-12-27(45)22(15-20)19-61-37-23(8-6-14-50-37)30(59-61)34-51-17-25-33(54-34)56-39(64)42(25,49)43(46,47)48/h4-15,17H,3,16,18-19,49H2,1-2H3,(H,51,54,56,64)(H,53,55,58,63)
InChIKeyTYYLGIFBBOFDAG-UHFFFAOYSA-N
MW902.80 g/mol
LogP5.36
Rot. Bonds9

About ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate

ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate (PubChem CID 123534520) has the molecular formula C43H31F5N14O4 and a molecular weight of 902.80 g/mol. Its IUPAC name is ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate
PubChem CID123534520
Molecular FormulaC43H31F5N14O4
Molecular Weight902.80 g/mol
Exact Mass902.26
IUPAC Nameethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate
SMILESCCOC(=O)C1(C)CC(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4nc(-c5ccc(F)c(Cn6nc(-c7ncc8c(n7)NC(=O)C8(N)C(F)(F)F)c7cccnc76)c5)ccc34)nnc21
InChIInChI=1S/C43H31F5N14O4/c1-3-66-40(65)41(2)16-29(63)53-36-32(41)57-58-35(55-36)31-24-11-13-28(52-38(24)62(60-31)18-21-7-4-5-9-26(21)44)20-10-12-27(45)22(15-20)19-61-37-23(8-6-14-50-37)30(59-61)34-51-17-25-33(54-34)56-39(64)42(25,49)43(46,47)48/h4-15,17H,3,16,18-19,49H2,1-2H3,(H,51,54,56,64)(H,53,55,58,63)
InChIKeyTYYLGIFBBOFDAG-UHFFFAOYSA-N
XLogP5.36
TPSA236.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.80
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate with MolForge

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Related Compounds

Ethyl 3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate
CID 89698187
ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate
CID 129243158
5-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;7-(cyclopropylmethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-7-(phenylmethoxymethyl)-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 157325802
Bis(5-(4-fluoro-3-methylphenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione);5-methyl-5-pyridin-2-yl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 157938731
5-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158132405
4-ethyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 159459493
5-Methyl-5-(3-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 160118474
(5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 160609952
4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate
CID 161219533
3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 161377638
5-Cyclopropyl-5-(4-fluoro-3-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-cyclopropyl-5-(5-methyl-3-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-3-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 161520007
2-(8-Butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 162069786

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate?
The IUPAC name of ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate (CID 123534520) is ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate.
What is the SMILES notation for ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate?
The canonical SMILES for ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate is CCOC(=O)C1(C)CC(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4nc(-c5ccc(F)c(Cn6nc(-c7ncc8c(n7)NC(=O)C8(N)C(F)(F)F)c7cccnc76)c5)ccc34)nnc21.
What is the InChIKey of ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate?
The InChIKey is TYYLGIFBBOFDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31F5N14O4/c1-3-66-40(65)41(2)16-29(63)53-36-32(41)57-58-35(55-36)31-24-11-13-28(52-38(24)62(60-31)18-21-7-4-5-9-26(21)44)20-10-12-27(45)22(15-20)19-61-37-23(8-6-14-50-37)30(59-61)34-51-17-25-33(54-34)56-39(64)42(25,49)43(46,47)48/h4-15,17H,3,16,18-19,49H2,1-2H3,(H,51,54,56,64)(H,53,55,58,63).
What are the key properties of ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate?
ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate has a molecular weight of 902.80 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[3-[[3-[5-amino-6-oxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-1-yl]methyl]-4-fluorophenyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-methyl-6-oxo-5,7-dihydropyrido[2,3-e][1,2,4]triazine-8-carboxylate is sourced from PubChem (CID 123534520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).