4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate

C43H32F10N14O3 — CID 158905991

IUPAC4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21.[C-]#[N+]C(C#N)C(C)(C(=O)OC)C(F)(F)F.[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncc(F)cc12
InChIInChI=1S/C21H14F5N7O.C14H11F2N5.C8H7F3N2O2/c1-20(21(24,25)26)13-15(27)29-17(30-16(13)31-19(20)34)14-11-6-10(22)7-28-18(11)33(32-14)8-9-4-2-3-5-12(9)23;15-9-5-10-12(13(17)18)20-21(14(10)19-6-9)7-8-3-1-2-4-11(8)16;1-7(6(14)15-3,8(9,10)11)5(4-12)13-2/h2-7H,8H2,1H3,(H3,27,29,30,31,34);1-6H,7H2,(H3,17,18);5H,1,3H3
InChIKeyJGAZFFFWCCYRHQ-UHFFFAOYSA-N
MW982.80 g/mol
LogP7.15
Rot. Bonds8

About 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate

4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 158905991) has the molecular formula C43H32F10N14O3 and a molecular weight of 982.80 g/mol. Its IUPAC name is 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID158905991
Molecular FormulaC43H32F10N14O3
Molecular Weight982.80 g/mol
Exact Mass982.26
IUPAC Name4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21.[C-]#[N+]C(C#N)C(C)(C(=O)OC)C(F)(F)F.[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncc(F)cc12
InChIInChI=1S/C21H14F5N7O.C14H11F2N5.C8H7F3N2O2/c1-20(21(24,25)26)13-15(27)29-17(30-16(13)31-19(20)34)14-11-6-10(22)7-28-18(11)33(32-14)8-9-4-2-3-5-12(9)23;15-9-5-10-12(13(17)18)20-21(14(10)19-6-9)7-8-3-1-2-4-11(8)16;1-7(6(14)15-3,8(9,10)11)5(4-12)13-2/h2-7H,8H2,1H3,(H3,27,29,30,31,34);1-6H,7H2,(H3,17,18);5H,1,3H3
InChIKeyJGAZFFFWCCYRHQ-UHFFFAOYSA-N
XLogP7.15
TPSA246.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.80
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate with MolForge

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Related Compounds

US10030027, Example 23B
CID 129242684
US10030027, Example 18B
CID 129243166
US10030027, Example 144A
CID 129243168
US10030027, Example 145A
CID 129243311
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
2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71621835
2-[1-(2-Fluorobenzyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71746637
2-[1-(2,3-Difluorobenzyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71746639
2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698142
4-(aminomethyl)-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
CID 89698153

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 158905991) is 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate is CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21.[C-]#[N+]C(C#N)C(C)(C(=O)OC)C(F)(F)F.[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncc(F)cc12.
What is the InChIKey of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is JGAZFFFWCCYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N7O.C14H11F2N5.C8H7F3N2O2/c1-20(21(24,25)26)13-15(27)29-17(30-16(13)31-19(20)34)14-11-6-10(22)7-28-18(11)33(32-14)8-9-4-2-3-5-12(9)23;15-9-5-10-12(13(17)18)20-21(14(10)19-6-9)7-8-3-1-2-4-11(8)16;1-7(6(14)15-3,8(9,10)11)5(4-12)13-2/h2-7H,8H2,1H3,(H3,27,29,30,31,34);1-6H,7H2,(H3,17,18);5H,1,3H3.
What are the key properties of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate?
4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 982.80 g/mol, XLogP of 7.15, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 158905991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).