3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one

C40H42F10N14O3Si — CID 158122942

IUPAC3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)N(COCC[Si](C)(C)C)c2nc(-c3nn(CCC(F)(F)C(F)F)c4ncc(F)cc34)nnc21.CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C23H28F5N7O2Si.C17H14F5N7O/c1-22(2)16-19(34(21(22)36)12-37-8-9-38(3,4)5)30-17(32-31-16)15-14-10-13(24)11-29-18(14)35(33-15)7-6-23(27,28)20(25)26;1-16(2)10-12(25-15(16)30)24-11(27-26-10)9-8-5-7(18)6-23-13(8)29(28-9)4-3-17(21,22)14(19)20/h10-11,20H,6-9,12H2,1-5H3;5-6,14H,3-4H2,1-2H3,(H,24,25,27,30)
InChIKeyFRUYUYLLPLDMNY-UHFFFAOYSA-N
MW984.94 g/mol
LogP7.59
Rot. Bonds15

About 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one

3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 158122942) has the molecular formula C40H42F10N14O3Si and a molecular weight of 984.94 g/mol. Its IUPAC name is 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID158122942
Molecular FormulaC40H42F10N14O3Si
Molecular Weight984.94 g/mol
Exact Mass984.32
IUPAC Name3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)N(COCC[Si](C)(C)C)c2nc(-c3nn(CCC(F)(F)C(F)F)c4ncc(F)cc34)nnc21.CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C23H28F5N7O2Si.C17H14F5N7O/c1-22(2)16-19(34(21(22)36)12-37-8-9-38(3,4)5)30-17(32-31-16)15-14-10-13(24)11-29-18(14)35(33-15)7-6-23(27,28)20(25)26;1-16(2)10-12(25-15(16)30)24-11(27-26-10)9-8-5-7(18)6-23-13(8)29(28-9)4-3-17(21,22)14(19)20/h10-11,20H,6-9,12H2,1-5H3;5-6,14H,3-4H2,1-2H3,(H,24,25,27,30)
InChIKeyFRUYUYLLPLDMNY-UHFFFAOYSA-N
XLogP7.59
TPSA197.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.94
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one with MolForge

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Related Compounds

3-[1-(2,3-Difluorobenzyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 71612654
7-ethyl-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
CID 71621522
3-[5-Fluoro-1-(2-fluoro-4-methylbenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 71621682
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684643
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698157
(rac) 7-Allyl-3-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 117720383
(7R)-7-ethyl-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
CID 131953901
(7S)-7-ethyl-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
CID 131953903
4-amino-5-[1-(cyclopropylmethyl)-1H-1,2,3-triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675652
4-amino-5-(1-ethyltriazol-4-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675735
3-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 56597210
3-[5-Fluoro-1-(2,3,6-trifluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 56597347

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 158122942) is 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one.
What is the SMILES notation for 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one is CC1(C)C(=O)N(COCC[Si](C)(C)C)c2nc(-c3nn(CCC(F)(F)C(F)F)c4ncc(F)cc34)nnc21.CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)F)c4ncc(F)cc34)nnc21.
What is the InChIKey of 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is FRUYUYLLPLDMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F5N7O2Si.C17H14F5N7O/c1-22(2)16-19(34(21(22)36)12-37-8-9-38(3,4)5)30-17(32-31-16)15-14-10-13(24)11-29-18(14)35(33-15)7-6-23(27,28)20(25)26;1-16(2)10-12(25-15(16)30)24-11(27-26-10)9-8-5-7(18)6-23-13(8)29(28-9)4-3-17(21,22)14(19)20/h10-11,20H,6-9,12H2,1-5H3;5-6,14H,3-4H2,1-2H3,(H,24,25,27,30).
What are the key properties of 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 984.94 g/mol, XLogP of 7.59, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-(3,3,4,4-tetrafluorobutyl)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-(3,3,4,4-tetrafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 158122942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).