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

C27H24ClFN4O2 — CID 138747615

IUPAC(2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(Cl)cc23)n1
InChIInChI=1S/C27H24ClFN4O2/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)/t15?,16?,23-,24+/m0/s1
InChIKeyNEBMOJBUTCFTAO-IZNGWKEFSA-N
MW490.97 g/mol
LogP6.39
Rot. Bonds5

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

(2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138747615) has the molecular formula C27H24ClFN4O2 and a molecular weight of 490.97 g/mol. Its IUPAC name is (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138747615
Molecular FormulaC27H24ClFN4O2
Molecular Weight490.97 g/mol
Exact Mass490.16
IUPAC Name(2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(Cl)cc23)n1
InChIInChI=1S/C27H24ClFN4O2/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)/t15?,16?,23-,24+/m0/s1
InChIKeyNEBMOJBUTCFTAO-IZNGWKEFSA-N
XLogP6.39
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138747615) is (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(Cl)cc23)n1.
What is the InChIKey of (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NEBMOJBUTCFTAO-IZNGWKEFSA-N. The full InChI is InChI=1S/C27H24ClFN4O2/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)/t15?,16?,23-,24+/m0/s1.
What are the key properties of (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 490.97 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138747615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).