3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H22FN5O3 — CID 134322829

IUPAC3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncncc23)cc(-c2ccco2)c1F
InChIInChI=1S/C24H22FN5O3/c25-20-14(18-2-1-7-33-18)8-17(15-10-27-22-16(15)9-26-11-28-22)29-23(20)30-21-13-5-3-12(4-6-13)19(21)24(31)32/h1-2,7-13,19,21H,3-6H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyCLGSVCVFPVHYLB-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.72
Rot. Bonds5

About 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322829) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134322829
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncncc23)cc(-c2ccco2)c1F
InChIInChI=1S/C24H22FN5O3/c25-20-14(18-2-1-7-33-18)8-17(15-10-27-22-16(15)9-26-11-28-22)29-23(20)30-21-13-5-3-12(4-6-13)19(21)24(31)32/h1-2,7-13,19,21H,3-6H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyCLGSVCVFPVHYLB-UHFFFAOYSA-N
XLogP4.72
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322829) is 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncncc23)cc(-c2ccco2)c1F.
What is the InChIKey of 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is CLGSVCVFPVHYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c25-20-14(18-2-1-7-33-18)8-17(15-10-27-22-16(15)9-26-11-28-22)29-23(20)30-21-13-5-3-12(4-6-13)19(21)24(31)32/h1-2,7-13,19,21H,3-6H2,(H,29,30)(H,31,32)(H,26,27,28).
What are the key properties of 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).