(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C18H18FN5O2S — CID 166941423

IUPAC(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)ns1
InChIInChI=1S/C18H18FN5O2S/c19-10-5-11-12(7-21-15(11)20-6-10)16-23-18(27-24-16)22-14-9-3-1-8(2-4-9)13(14)17(25)26/h5-9,13-14H,1-4H2,(H,20,21)(H,25,26)(H,22,23,24)/t8?,9?,13-,14?/m0/s1
InChIKeyKDSMEKDBWQXXDL-NGJFKVDOSA-N
MW387.44 g/mol
LogP3.52
Rot. Bonds4

About (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 166941423) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID166941423
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)ns1
InChIInChI=1S/C18H18FN5O2S/c19-10-5-11-12(7-21-15(11)20-6-10)16-23-18(27-24-16)22-14-9-3-1-8(2-4-9)13(14)17(25)26/h5-9,13-14H,1-4H2,(H,20,21)(H,25,26)(H,22,23,24)/t8?,9?,13-,14?/m0/s1
InChIKeyKDSMEKDBWQXXDL-NGJFKVDOSA-N
XLogP3.52
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

3-[[6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228683
3-[[7-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228640
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228669
(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158691001
3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976346
(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388701
3-[[6-(4-cyanophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228725
3-[[6-(4-cyanophenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228668
(6S,7S)-7-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 57388745
3-[[7-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175855718
3-[[8-carbamoyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228764
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746339

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 166941423) is (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)ns1.
What is the InChIKey of (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is KDSMEKDBWQXXDL-NGJFKVDOSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-10-5-11-12(7-21-15(11)20-6-10)16-23-18(27-24-16)22-14-9-3-1-8(2-4-9)13(14)17(25)26/h5-9,13-14H,1-4H2,(H,20,21)(H,25,26)(H,22,23,24)/t8?,9?,13-,14?/m0/s1.
What are the key properties of (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 166941423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).