(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C25H24FN5O3S — CID 155555292

IUPAC(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-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)cn(Cc2cccs2)c1=O
InChIInChI=1S/C25H24FN5O3S/c26-15-8-17-18(10-28-22(17)27-9-15)19-12-31(11-16-2-1-7-35-16)24(32)23(29-19)30-21-14-5-3-13(4-6-14)20(21)25(33)34/h1-2,7-10,12-14,20-21H,3-6,11H2,(H,27,28)(H,29,30)(H,33,34)/t13?,14?,20-,21-/m0/s1
InChIKeyWYAOFZNKDWHKPL-JULDFFDYSA-N
MW493.56 g/mol
LogP4.34
Rot. Bonds6

About (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155555292) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155555292
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-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)cn(Cc2cccs2)c1=O
InChIInChI=1S/C25H24FN5O3S/c26-15-8-17-18(10-28-22(17)27-9-15)19-12-31(11-16-2-1-7-35-16)24(32)23(29-19)30-21-14-5-3-13(4-6-14)20(21)25(33)34/h1-2,7-10,12-14,20-21H,3-6,11H2,(H,27,28)(H,29,30)(H,33,34)/t13?,14?,20-,21-/m0/s1
InChIKeyWYAOFZNKDWHKPL-JULDFFDYSA-N
XLogP4.34
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-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-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155555292) is (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-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)cn(Cc2cccs2)c1=O.
What is the InChIKey of (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is WYAOFZNKDWHKPL-JULDFFDYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c26-15-8-17-18(10-28-22(17)27-9-15)19-12-31(11-16-2-1-7-35-16)24(32)23(29-19)30-21-14-5-3-13(4-6-14)20(21)25(33)34/h1-2,7-10,12-14,20-21H,3-6,11H2,(H,27,28)(H,29,30)(H,33,34)/t13?,14?,20-,21-/m0/s1.
What are the key properties of (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-(thiophen-2-ylmethyl)pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155555292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).