3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H24F2N4O2 — CID 134263799

IUPAC3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C27H24F2N4O2/c28-17-10-18-19(13-30-25(18)20(29)11-17)26-31-21(14-4-2-1-3-5-14)12-22(33-26)32-24-16-8-6-15(7-9-16)23(24)27(34)35/h1-5,10-13,15-16,23-24,30H,6-9H2,(H,34,35)(H,31,32,33)
InChIKeyTVAZRRULFIKKEV-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.87
Rot. Bonds5

About 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134263799) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134263799
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C27H24F2N4O2/c28-17-10-18-19(13-30-25(18)20(29)11-17)26-31-21(14-4-2-1-3-5-14)12-22(33-26)32-24-16-8-6-15(7-9-16)23(24)27(34)35/h1-5,10-13,15-16,23-24,30H,6-9H2,(H,34,35)(H,31,32,33)
InChIKeyTVAZRRULFIKKEV-UHFFFAOYSA-N
XLogP5.87
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
(2S,3S)-3-[[2-(7-chloro-5-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272722
(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138747959
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272629
(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-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272547
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine
CID 158543654
(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)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272519
3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one
CID 157301613
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134263799) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-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)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is TVAZRRULFIKKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c28-17-10-18-19(13-30-25(18)20(29)11-17)26-31-21(14-4-2-1-3-5-14)12-22(33-26)32-24-16-8-6-15(7-9-16)23(24)27(34)35/h1-5,10-13,15-16,23-24,30H,6-9H2,(H,34,35)(H,31,32,33).
What are the key properties of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 474.51 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134263799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).