(2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H24ClFN6O2 — CID 138737244

About (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138737244) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 138737244
• Molecular Formula: C24H24ClFN6O2
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.16
• IUPAC Name: (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC(C)c1c(F)c(N[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)nc(-c2c[nH]c3ncc(Cl)nc23)c1C#N
• InChI: InChI=1S/C24H24ClFN6O2/c1-10(2)16-13(7-27)20(14-8-28-23-21(14)30-15(25)9-29-23)32-22(18(16)26)31-19-12-5-3-11(4-6-12)17(19)24(33)34/h8-12,17,19H,3-6H2,1-2H3,(H,28,29)(H,31,32)(H,33,34)/t11?,12?,17-,19-/m1/s1
• InChIKey: SUAQDXONWYCYGW-AEDFNSHRSA-N
• XLogP: 5.11
• TPSA: 127.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138737244) is (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)c1c(F)c(N[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)nc(-c2c[nH]c3ncc(Cl)nc23)c1C#N.

What is the InChIKey of (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is SUAQDXONWYCYGW-AEDFNSHRSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-10(2)16-13(7-27)20(14-8-28-23-21(14)30-15(25)9-29-23)32-22(18(16)26)31-19-12-5-3-11(4-6-12)17(19)24(33)34/h8-12,17,19H,3-6H2,1-2H3,(H,28,29)(H,31,32)(H,33,34)/t11?,12?,17-,19-/m1/s1.

What are the key properties of (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 482.95 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-propan-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138737244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).