(2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride

C21H17ClF2N6O2 — CID 155538257

IUPAC(2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1c1nnc2c(F)cnc(-c3c[nH]c4ncc(F)cc34)n12
InChIInChI=1S/C21H16F2N6O2.ClH/c22-11-5-12-13(7-25-17(12)24-6-11)18-26-8-14(23)19-27-28-20(29(18)19)15-9-1-3-10(4-2-9)16(15)21(30)31;/h1,3,5-10,15-16H,2,4H2,(H,24,25)(H,30,31);1H/t9?,10?,15-,16-;/m0./s1
InChIKeyZQWNLPXQDZZGST-PTZRGWEZSA-N
MW458.86 g/mol
LogP3.75
Rot. Bonds3

About (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride

(2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride (PubChem CID 155538257) has the molecular formula C21H17ClF2N6O2 and a molecular weight of 458.86 g/mol. Its IUPAC name is (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
PubChem CID155538257
Molecular FormulaC21H17ClF2N6O2
Molecular Weight458.86 g/mol
Exact Mass458.11
IUPAC Name(2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1c1nnc2c(F)cnc(-c3c[nH]c4ncc(F)cc34)n12
InChIInChI=1S/C21H16F2N6O2.ClH/c22-11-5-12-13(7-25-17(12)24-6-11)18-26-8-14(23)19-27-28-20(29(18)19)15-9-1-3-10(4-2-9)16(15)21(30)31;/h1,3,5-10,15-16H,2,4H2,(H,24,25)(H,30,31);1H/t9?,10?,15-,16-;/m0./s1
InChIKeyZQWNLPXQDZZGST-PTZRGWEZSA-N
XLogP3.75
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride (CID 155538257) is (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1c1nnc2c(F)cnc(-c3c[nH]c4ncc(F)cc34)n12.
What is the InChIKey of (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The InChIKey is ZQWNLPXQDZZGST-PTZRGWEZSA-N. The full InChI is InChI=1S/C21H16F2N6O2.ClH/c22-11-5-12-13(7-25-17(12)24-6-11)18-26-8-14(23)19-27-28-20(29(18)19)15-9-1-3-10(4-2-9)16(15)21(30)31;/h1,3,5-10,15-16H,2,4H2,(H,24,25)(H,30,31);1H/t9?,10?,15-,16-;/m0./s1.
What are the key properties of (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
(2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride has a molecular weight of 458.86 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[8-fluoro-5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 155538257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).