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;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

C43H35F4N13O2 — CID 157251480

IUPAC2-[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;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
SMILESCc1nc2c(cc1F)c(-c1ncc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F.Cc1nc2c(cc1F)c(-c1nnc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F
InChIInChI=1S/C22H18F2N6O.C21H17F2N7O/c1-11-16(24)8-13-17(19-25-9-14-18(27-19)28-21(31)22(14,2)3)29-30(20(13)26-11)10-12-6-4-5-7-15(12)23;1-10-14(23)8-12-15(17-25-18-16(27-28-17)21(2,3)20(31)26-18)29-30(19(12)24-10)9-11-6-4-5-7-13(11)22/h4-9H,10H2,1-3H3,(H,25,27,28,31);4-8H,9H2,1-3H3,(H,25,26,28,31)
InChIKeyAWJXLNNCXCODOA-UHFFFAOYSA-N
MW841.83 g/mol
LogP6.90
Rot. Bonds6

About 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;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

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;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 (PubChem CID 157251480) has the molecular formula C43H35F4N13O2 and a molecular weight of 841.83 g/mol. Its IUPAC name is 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;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.

Molecular Properties

Compound Name2-[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;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
PubChem CID157251480
Molecular FormulaC43H35F4N13O2
Molecular Weight841.83 g/mol
Exact Mass841.30
IUPAC Name2-[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;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
SMILESCc1nc2c(cc1F)c(-c1ncc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F.Cc1nc2c(cc1F)c(-c1nnc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F
InChIInChI=1S/C22H18F2N6O.C21H17F2N7O/c1-11-16(24)8-13-17(19-25-9-14-18(27-19)28-21(31)22(14,2)3)29-30(20(13)26-11)10-12-6-4-5-7-15(12)23;1-10-14(23)8-12-15(17-25-18-16(27-28-17)21(2,3)20(31)26-18)29-30(19(12)24-10)9-11-6-4-5-7-13(11)22/h4-9H,10H2,1-3H3,(H,25,27,28,31);4-8H,9H2,1-3H3,(H,25,26,28,31)
InChIKeyAWJXLNNCXCODOA-UHFFFAOYSA-N
XLogP6.90
TPSA184.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.83
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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;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 with MolForge

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Related Compounds

2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((1-methyl-1H-imidazol-2-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazol[1,2-b]pyridazin-2-yl)isonicotinamide
CID 76282324
N-(6-(5-(4-(2-Aminoacetyl)piperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 76684364
N-[6-[5-[4-(2-cyanoethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 76684365
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684452
3-[1-(2,3-Difluoro-4-methylbenzyl)-5-fluoro-6-methyl-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 86763299
2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90240373
N-(6-(7-Acetyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 90240937
N-[6-[5-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 90241183
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241233
2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241251
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 90241340
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]pyridine-4-carboxamide
CID 90241387

Frequently Asked Questions

What is the IUPAC name of 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;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?
The IUPAC name of 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;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 (CID 157251480) is 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;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.
What is the SMILES notation for 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;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?
The canonical SMILES for 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;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 is Cc1nc2c(cc1F)c(-c1ncc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F.Cc1nc2c(cc1F)c(-c1nnc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F.
What is the InChIKey of 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;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?
The InChIKey is AWJXLNNCXCODOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O.C21H17F2N7O/c1-11-16(24)8-13-17(19-25-9-14-18(27-19)28-21(31)22(14,2)3)29-30(20(13)26-11)10-12-6-4-5-7-15(12)23;1-10-14(23)8-12-15(17-25-18-16(27-28-17)21(2,3)20(31)26-18)29-30(19(12)24-10)9-11-6-4-5-7-13(11)22/h4-9H,10H2,1-3H3,(H,25,27,28,31);4-8H,9H2,1-3H3,(H,25,26,28,31).
What are the key properties of 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;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?
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;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 has a molecular weight of 841.83 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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;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 is sourced from PubChem (CID 157251480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).