(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H19FN6O2S — CID 155511697

IUPAC(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2scnc12
InChIInChI=1S/C21H19FN6O2S/c22-11-5-12-13(7-24-17(12)23-6-11)18-27-19(16-20(28-18)31-8-25-16)26-15-10-3-1-9(2-4-10)14(15)21(29)30/h5-10,14-15H,1-4H2,(H,23,24)(H,29,30)(H,26,27,28)/t9?,10?,14-,15-/m0/s1
InChIKeyVEVVIFBVOSPSFC-BYYDDPFNSA-N
MW438.49 g/mol
LogP4.07
Rot. Bonds4

About (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155511697) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155511697
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2scnc12
InChIInChI=1S/C21H19FN6O2S/c22-11-5-12-13(7-24-17(12)23-6-11)18-27-19(16-20(28-18)31-8-25-16)26-15-10-3-1-9(2-4-10)14(15)21(29)30/h5-10,14-15H,1-4H2,(H,23,24)(H,29,30)(H,26,27,28)/t9?,10?,14-,15-/m0/s1
InChIKeyVEVVIFBVOSPSFC-BYYDDPFNSA-N
XLogP4.07
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155511697) is (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2scnc12.
What is the InChIKey of (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VEVVIFBVOSPSFC-BYYDDPFNSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c22-11-5-12-13(7-24-17(12)23-6-11)18-27-19(16-20(28-18)31-8-25-16)26-15-10-3-1-9(2-4-10)14(15)21(29)30/h5-10,14-15H,1-4H2,(H,23,24)(H,29,30)(H,26,27,28)/t9?,10?,14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 438.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155511697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).