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

C23H24FN5O3 — CID 155511094

IUPAC(2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-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(C2CC2)c1=O
InChIInChI=1S/C23H24FN5O3/c24-13-7-15-16(9-26-20(15)25-8-13)17-10-29(14-5-6-14)22(30)21(27-17)28-19-12-3-1-11(2-4-12)18(19)23(31)32/h7-12,14,18-19H,1-6H2,(H,25,26)(H,27,28)(H,31,32)/t11?,12?,18-,19-/m0/s1
InChIKeyYMCMINSRFUXQBF-UHBICSCXSA-N
MW437.48 g/mol
LogP3.56
Rot. Bonds5

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

(2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155511094) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155511094
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name(2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-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(C2CC2)c1=O
InChIInChI=1S/C23H24FN5O3/c24-13-7-15-16(9-26-20(15)25-8-13)17-10-29(14-5-6-14)22(30)21(27-17)28-19-12-3-1-11(2-4-12)18(19)23(31)32/h7-12,14,18-19H,1-6H2,(H,25,26)(H,27,28)(H,31,32)/t11?,12?,18-,19-/m0/s1
InChIKeyYMCMINSRFUXQBF-UHBICSCXSA-N
XLogP3.56
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-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-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155511094) is (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-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(C2CC2)c1=O.
What is the InChIKey of (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is YMCMINSRFUXQBF-UHBICSCXSA-N. The full InChI is InChI=1S/C23H24FN5O3/c24-13-7-15-16(9-26-20(15)25-8-13)17-10-29(14-5-6-14)22(30)21(27-17)28-19-12-3-1-11(2-4-12)18(19)23(31)32/h7-12,14,18-19H,1-6H2,(H,25,26)(H,27,28)(H,31,32)/t11?,12?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 437.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[4-cyclopropyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155511094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).