(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H18ClFN8O2S — CID 135137006

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cnsn2)c1F
InChIInChI=1S/C21H18ClFN8O2S/c22-12-7-25-20-16(27-12)10(5-24-20)18-29-17(11-6-26-34-31-11)14(23)19(30-18)28-15-9-3-1-8(2-4-9)13(15)21(32)33/h5-9,13,15H,1-4H2,(H,24,25)(H,32,33)(H,28,29,30)/t8?,9?,13-,15-/m0/s1
InChIKeyQXFGWBOEVIZEFK-KPJNWROQSA-N
MW500.95 g/mol
LogP4.03
Rot. Bonds5

About (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135137006) has the molecular formula C21H18ClFN8O2S and a molecular weight of 500.95 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135137006
Molecular FormulaC21H18ClFN8O2S
Molecular Weight500.95 g/mol
Exact Mass500.09
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cnsn2)c1F
InChIInChI=1S/C21H18ClFN8O2S/c22-12-7-25-20-16(27-12)10(5-24-20)18-29-17(11-6-26-34-31-11)14(23)19(30-18)28-15-9-3-1-8(2-4-9)13(15)21(32)33/h5-9,13,15H,1-4H2,(H,24,25)(H,32,33)(H,28,29,30)/t8?,9?,13-,15-/m0/s1
InChIKeyQXFGWBOEVIZEFK-KPJNWROQSA-N
XLogP4.03
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-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,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135137006) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cnsn2)c1F.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is QXFGWBOEVIZEFK-KPJNWROQSA-N. The full InChI is InChI=1S/C21H18ClFN8O2S/c22-12-7-25-20-16(27-12)10(5-24-20)18-29-17(11-6-26-34-31-11)14(23)19(30-18)28-15-9-3-1-8(2-4-9)13(15)21(32)33/h5-9,13,15H,1-4H2,(H,24,25)(H,32,33)(H,28,29,30)/t8?,9?,13-,15-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 500.95 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2,5-thiadiazol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135137006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).