3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H20F2N6O2 — CID 134272519

IUPAC3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2nccnc12
InChIInChI=1S/C23H20F2N6O2/c24-12-7-13-14(9-28-18(13)15(25)8-12)20-30-21-19(26-5-6-27-21)22(31-20)29-17-11-3-1-10(2-4-11)16(17)23(32)33/h5-11,16-17,28H,1-4H2,(H,32,33)(H,27,29,30,31)
InChIKeyLWUNUYPIZFZACQ-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.15
Rot. Bonds4

About 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272519) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134272519
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2nccnc12
InChIInChI=1S/C23H20F2N6O2/c24-12-7-13-14(9-28-18(13)15(25)8-12)20-30-21-19(26-5-6-27-21)22(31-20)29-17-11-3-1-10(2-4-11)16(17)23(32)33/h5-11,16-17,28H,1-4H2,(H,32,33)(H,27,29,30,31)
InChIKeyLWUNUYPIZFZACQ-UHFFFAOYSA-N
XLogP4.15
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272473
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 167524450
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272770
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272511
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272784
(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138747914
(2S,3S)-3-[[7-acetyl-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272588
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263799
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272487
(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272847
(2S,3S)-3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322432
(2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322499

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272519) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2nccnc12.
What is the InChIKey of 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LWUNUYPIZFZACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c24-12-7-13-14(9-28-18(13)15(25)8-12)20-30-21-19(26-5-6-27-21)22(31-20)29-17-11-3-1-10(2-4-11)16(17)23(32)33/h5-11,16-17,28H,1-4H2,(H,32,33)(H,27,29,30,31).
What are the key properties of 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 450.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).