(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride

C21H19ClFN7O2 — CID 155514359

IUPAC(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1Nc1cc2nncn2c(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C21H18FN7O2.ClH/c22-12-5-13-14(8-24-19(13)23-7-12)20-27-15(6-16-28-25-9-29(16)20)26-18-11-3-1-10(2-4-11)17(18)21(30)31;/h1,3,5-11,17-18,26H,2,4H2,(H,23,24)(H,30,31);1H/t10?,11?,17-,18-;/m0./s1
InChIKeyTWFAIRABKJKWBL-FMHFRSBGSA-N
MW455.88 g/mol
LogP3.31
Rot. Bonds4

About (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride

(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride (PubChem CID 155514359) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
PubChem CID155514359
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1Nc1cc2nncn2c(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C21H18FN7O2.ClH/c22-12-5-13-14(8-24-19(13)23-7-12)20-27-15(6-16-28-25-9-29(16)20)26-18-11-3-1-10(2-4-11)17(18)21(30)31;/h1,3,5-11,17-18,26H,2,4H2,(H,23,24)(H,30,31);1H/t10?,11?,17-,18-;/m0./s1
InChIKeyTWFAIRABKJKWBL-FMHFRSBGSA-N
XLogP3.31
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]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-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride (CID 155514359) is (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1Nc1cc2nncn2c(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
The InChIKey is TWFAIRABKJKWBL-FMHFRSBGSA-N. The full InChI is InChI=1S/C21H18FN7O2.ClH/c22-12-5-13-14(8-24-19(13)23-7-12)20-27-15(6-16-28-25-9-29(16)20)26-18-11-3-1-10(2-4-11)17(18)21(30)31;/h1,3,5-11,17-18,26H,2,4H2,(H,23,24)(H,30,31);1H/t10?,11?,17-,18-;/m0./s1.
What are the key properties of (2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride?
(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride has a molecular weight of 455.88 g/mol, XLogP of 3.31, 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)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 155514359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).