(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

C27H24ClFN4O2 — CID 134272722

IUPAC(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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(Cl)cc(F)cc23)n1
InChIInChI=1S/C27H24ClFN4O2/c28-20-11-17(29)10-18-19(13-30-25(18)20)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
InChIKeyFTAOXLQWBNFTGQ-DNCLFQFYSA-N
MW490.97 g/mol
LogP6.39
Rot. Bonds5

About (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

(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 (PubChem CID 134272722) has the molecular formula C27H24ClFN4O2 and a molecular weight of 490.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134272722
Molecular FormulaC27H24ClFN4O2
Molecular Weight490.97 g/mol
Exact Mass490.16
IUPAC Name(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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(Cl)cc(F)cc23)n1
InChIInChI=1S/C27H24ClFN4O2/c28-20-11-17(29)10-18-19(13-30-25(18)20)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
InChIKeyFTAOXLQWBNFTGQ-DNCLFQFYSA-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,3S)-3-[[2-(7-chloro-5-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

Pimodivir
CID 67286591
4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 45276387
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303748
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
(1S,2S)-2-(2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 68007420
(2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303771
(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303870
(2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303873
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142462986
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401914
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145402050
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155280053

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(Cl)cc(F)cc23)n1.
What is the InChIKey of (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?
The InChIKey is FTAOXLQWBNFTGQ-DNCLFQFYSA-N. The full InChI is InChI=1S/C27H24ClFN4O2/c28-20-11-17(29)10-18-19(13-30-25(18)20)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,3S)-3-[[2-(7-chloro-5-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(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 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,3S)-3-[[2-(7-chloro-5-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).