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

C26H24FN5O3 — CID 155563278

IUPAC(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-phenylpyrazin-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(-c2ccccc2)c1=O
InChIInChI=1S/C26H24FN5O3/c27-16-10-18-19(12-29-23(18)28-11-16)20-13-32(17-4-2-1-3-5-17)25(33)24(30-20)31-22-15-8-6-14(7-9-15)21(22)26(34)35/h1-5,10-15,21-22H,6-9H2,(H,28,29)(H,30,31)(H,34,35)/t14?,15?,21-,22-/m0/s1
InChIKeyFOPYMRZZRFQELI-NLXTURDTSA-N
MW473.51 g/mol
LogP4.22
Rot. Bonds5

About (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-phenylpyrazin-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-phenylpyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155563278) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-phenylpyrazin-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-phenylpyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155563278
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-phenylpyrazin-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(-c2ccccc2)c1=O
InChIInChI=1S/C26H24FN5O3/c27-16-10-18-19(12-29-23(18)28-11-16)20-13-32(17-4-2-1-3-5-17)25(33)24(30-20)31-22-15-8-6-14(7-9-15)21(22)26(34)35/h1-5,10-15,21-22H,6-9H2,(H,28,29)(H,30,31)(H,34,35)/t14?,15?,21-,22-/m0/s1
InChIKeyFOPYMRZZRFQELI-NLXTURDTSA-N
XLogP4.22
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-phenylpyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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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-phenylpyrazin-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-phenylpyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155563278) is (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-phenylpyrazin-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-phenylpyrazin-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-phenylpyrazin-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(-c2ccccc2)c1=O.
What is the InChIKey of (2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxo-4-phenylpyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FOPYMRZZRFQELI-NLXTURDTSA-N. The full InChI is InChI=1S/C26H24FN5O3/c27-16-10-18-19(12-29-23(18)28-11-16)20-13-32(17-4-2-1-3-5-17)25(33)24(30-20)31-22-15-8-6-14(7-9-15)21(22)26(34)35/h1-5,10-15,21-22H,6-9H2,(H,28,29)(H,30,31)(H,34,35)/t14?,15?,21-,22-/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-phenylpyrazin-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-phenylpyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 473.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenylpyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155563278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).