(1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C21H18FN7O2 — CID 151806895

IUPAC(1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3cccc23)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C21H18FN7O2/c22-12-8-13-17(26-27-18(13)23-9-12)20-25-19(14-2-1-7-29(14)28-20)24-16-11-5-3-10(4-6-11)15(16)21(30)31/h1-3,5,7-11,15-16H,4,6H2,(H,30,31)(H,23,26,27)(H,24,25,28)/t10-,11+,15+,16+/m1/s1
InChIKeyRZUJVXNNGBIYPJ-OVTCNUJSSA-N
MW419.42 g/mol
LogP2.88
Rot. Bonds4

About (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 151806895) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID151806895
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name(1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3cccc23)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C21H18FN7O2/c22-12-8-13-17(26-27-18(13)23-9-12)20-25-19(14-2-1-7-29(14)28-20)24-16-11-5-3-10(4-6-11)15(16)21(30)31/h1-3,5,7-11,15-16H,4,6H2,(H,30,31)(H,23,26,27)(H,24,25,28)/t10-,11+,15+,16+/m1/s1
InChIKeyRZUJVXNNGBIYPJ-OVTCNUJSSA-N
XLogP2.88
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 151806895) is (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3cccc23)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is RZUJVXNNGBIYPJ-OVTCNUJSSA-N. The full InChI is InChI=1S/C21H18FN7O2/c22-12-8-13-17(26-27-18(13)23-9-12)20-25-19(14-2-1-7-29(14)28-20)24-16-11-5-3-10(4-6-11)15(16)21(30)31/h1-3,5,7-11,15-16H,4,6H2,(H,30,31)(H,23,26,27)(H,24,25,28)/t10-,11+,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 151806895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).