3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C53H52F4N14O7 — CID 142296623

IUPAC3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOCCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)OCC(C)(C(=O)O)n3cc(-c4nc(-c5c[nH]c6ncc(F)cc56)nc(NC5C6CCC(CC6)C5C(=O)O)c4F)cn3)c2F)cn1
InChIInChI=1S/C53H52F4N14O7/c1-53(52(75)76,71-22-29(16-63-71)43-39(57)48(64-40-26-7-3-24(4-8-26)36(40)50(72)73)68-47(67-43)35-20-61-45-33(35)14-31(55)18-59-45)23-78-51(74)37-25-5-9-27(10-6-25)41(37)65-49-38(56)42(28-15-62-70(21-28)11-12-77-2)66-46(69-49)34-19-60-44-32(34)13-30(54)17-58-44/h13-22,24-27,36-37,40-41H,3-12,23H2,1-2H3,(H,58,60)(H,59,61)(H,72,73)(H,75,76)(H,64,67,68)(H,65,66,69)
InChIKeyGOMCIIDABDFQMR-UHFFFAOYSA-N
MW1073.08 g/mol
LogP7.84
Rot. Bonds17

About 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142296623) has the molecular formula C53H52F4N14O7 and a molecular weight of 1073.08 g/mol. Its IUPAC name is 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID142296623
Molecular FormulaC53H52F4N14O7
Molecular Weight1073.08 g/mol
Exact Mass1072.41
IUPAC Name3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOCCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)OCC(C)(C(=O)O)n3cc(-c4nc(-c5c[nH]c6ncc(F)cc56)nc(NC5C6CCC(CC6)C5C(=O)O)c4F)cn3)c2F)cn1
InChIInChI=1S/C53H52F4N14O7/c1-53(52(75)76,71-22-29(16-63-71)43-39(57)48(64-40-26-7-3-24(4-8-26)36(40)50(72)73)68-47(67-43)35-20-61-45-33(35)14-31(55)18-59-45)23-78-51(74)37-25-5-9-27(10-6-25)41(37)65-49-38(56)42(28-15-62-70(21-28)11-12-77-2)66-46(69-49)34-19-60-44-32(34)13-30(54)17-58-44/h13-22,24-27,36-37,40-41H,3-12,23H2,1-2H3,(H,58,60)(H,59,61)(H,72,73)(H,75,76)(H,64,67,68)(H,65,66,69)
InChIKeyGOMCIIDABDFQMR-UHFFFAOYSA-N
XLogP7.84
TPSA278.75 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.08
LogP ≤ 57.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

Pimodivir Hydrochloride
CID 121488178
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228676
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228770
3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228827
(2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 138746362
3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746378
3-[[6-(1-ethylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746379
3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746380
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746392
(2S,3S)-3-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746393
(2S,3S)-3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746400
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746526

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142296623) is 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is COCCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)OCC(C)(C(=O)O)n3cc(-c4nc(-c5c[nH]c6ncc(F)cc56)nc(NC5C6CCC(CC6)C5C(=O)O)c4F)cn3)c2F)cn1.
What is the InChIKey of 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is GOMCIIDABDFQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52F4N14O7/c1-53(52(75)76,71-22-29(16-63-71)43-39(57)48(64-40-26-7-3-24(4-8-26)36(40)50(72)73)68-47(67-43)35-20-61-45-33(35)14-31(55)18-59-45)23-78-51(74)37-25-5-9-27(10-6-25)41(37)65-49-38(56)42(28-15-62-70(21-28)11-12-77-2)66-46(69-49)34-19-60-44-32(34)13-30(54)17-58-44/h13-22,24-27,36-37,40-41H,3-12,23H2,1-2H3,(H,58,60)(H,59,61)(H,72,73)(H,75,76)(H,64,67,68)(H,65,66,69).
What are the key properties of 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1073.08 g/mol, XLogP of 7.84, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[2-carboxy-1-[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carbonyl]oxypropan-2-yl]pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142296623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).