3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C24H24FN5O2 — CID 157239314

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1ccc2nc(-c3c[nH]c4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c21
InChIInChI=1S/C24H24FN5O2/c1-30-7-6-18-21(30)19(9-15-12-2-4-13(5-3-12)20(15)24(31)32)29-23(28-18)17-11-27-22-16(17)8-14(25)10-26-22/h6-8,10-13,15,20H,2-5,9H2,1H3,(H,26,27)(H,31,32)
InChIKeyAVACKVCRRCGSLV-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.33
Rot. Bonds4

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 157239314) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID157239314
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1ccc2nc(-c3c[nH]c4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c21
InChIInChI=1S/C24H24FN5O2/c1-30-7-6-18-21(30)19(9-15-12-2-4-13(5-3-12)20(15)24(31)32)29-23(28-18)17-11-27-22-16(17)8-14(25)10-26-22/h6-8,10-13,15,20H,2-5,9H2,1H3,(H,26,27)(H,31,32)
InChIKeyAVACKVCRRCGSLV-UHFFFAOYSA-N
XLogP4.33
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 157239314) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1ccc2nc(-c3c[nH]c4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c21.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is AVACKVCRRCGSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-30-7-6-18-21(30)19(9-15-12-2-4-13(5-3-12)20(15)24(31)32)29-23(28-18)17-11-27-22-16(17)8-14(25)10-26-22/h6-8,10-13,15,20H,2-5,9H2,1H3,(H,26,27)(H,31,32).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 157239314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).