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

C24H21F2N5O3 — CID 129228801

IUPAC3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3nc(F)ccc23)nc(-c2ccco2)c1F
InChIInChI=1S/C24H21F2N5O3/c25-16-8-7-13-14(10-27-21(13)28-16)22-30-20(15-2-1-9-34-15)18(26)23(31-22)29-19-12-5-3-11(4-6-12)17(19)24(32)33/h1-2,7-12,17,19H,3-6H2,(H,27,28)(H,32,33)(H,29,30,31)
InChIKeyQYCUEMLOXWGPQO-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.86
Rot. Bonds5

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

3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228801) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228801
Molecular FormulaC24H21F2N5O3
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3nc(F)ccc23)nc(-c2ccco2)c1F
InChIInChI=1S/C24H21F2N5O3/c25-16-8-7-13-14(10-27-21(13)28-16)22-30-20(15-2-1-9-34-15)18(26)23(31-22)29-19-12-5-3-11(4-6-12)17(19)24(32)33/h1-2,7-12,17,19H,3-6H2,(H,27,28)(H,32,33)(H,29,30,31)
InChIKeyQYCUEMLOXWGPQO-UHFFFAOYSA-N
XLogP4.86
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

CID 21976428
CID 21976428
CID 71581423
CID 71581423
CID 9904688
CID 9904688
CID 11952504
CID 11952504
CID 11952665
CID 11952665
CID 145401999
CID 145401999
CID 135136901
CID 135136901
CID 135136904
CID 135136904
CID 135136908
CID 135136908
CID 663984
CID 663984
CID 664982
CID 664982
CID 137646508
CID 137646508

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228801) is 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3nc(F)ccc23)nc(-c2ccco2)c1F.
What is the InChIKey of 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is QYCUEMLOXWGPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c25-16-8-7-13-14(10-27-21(13)28-16)22-30-20(15-2-1-9-34-15)18(26)23(31-22)29-19-12-5-3-11(4-6-12)17(19)24(32)33/h1-2,7-12,17,19H,3-6H2,(H,27,28)(H,32,33)(H,29,30,31).
What are the key properties of 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 465.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).