(2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C20H19ClFN5O2 — CID 72705724

IUPAC(2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F
InChIInChI=1S/C20H19ClFN5O2/c21-15-8-25-19-18(27-15)11(6-24-19)13-5-14(12(22)7-23-13)26-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17H,1-4H2,(H,23,26)(H,24,25)(H,28,29)/t9?,10?,16-,17-/m1/s1
InChIKeyOVXTZSXUBBAWST-KRLZNVQTSA-N
MW415.86 g/mol
LogP4.11
Rot. Bonds4

About (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 72705724) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID72705724
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name(2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F
InChIInChI=1S/C20H19ClFN5O2/c21-15-8-25-19-18(27-15)11(6-24-19)13-5-14(12(22)7-23-13)26-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17H,1-4H2,(H,23,26)(H,24,25)(H,28,29)/t9?,10?,16-,17-/m1/s1
InChIKeyOVXTZSXUBBAWST-KRLZNVQTSA-N
XLogP4.11
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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(1R,2S,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
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CID 130303771
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 72705724) is (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F.
What is the InChIKey of (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OVXTZSXUBBAWST-KRLZNVQTSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c21-15-8-25-19-18(27-15)11(6-24-19)13-5-14(12(22)7-23-13)26-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17H,1-4H2,(H,23,26)(H,24,25)(H,28,29)/t9?,10?,16-,17-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 415.86 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 72705724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).