(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H22ClFN6O2 — CID 138737169

About (2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138737169) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is (2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 138737169
• Molecular Formula: C24H22ClFN6O2
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.15
• IUPAC Name: (2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#Cc1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)c(F)c1C1CC1
• InChI: InChI=1S/C24H22ClFN6O2/c25-13-7-14-21(31-32-22(14)28-9-13)20-15(8-27)16(10-1-2-10)18(26)23(30-20)29-19-12-5-3-11(4-6-12)17(19)24(33)34/h7,9-12,17,19H,1-6H2,(H,29,30)(H,33,34)(H,28,31,32)/t11?,12?,17-,19-/m1/s1
• InChIKey: AHCPEPBVBJXQES-AEDFNSHRSA-N
• XLogP: 4.86
• TPSA: 127.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138737169) is (2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for (2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)c(F)c1C1CC1.

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

The InChIKey is AHCPEPBVBJXQES-AEDFNSHRSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c25-13-7-14-21(31-32-22(14)28-9-13)20-15(8-27)16(10-1-2-10)18(26)23(30-20)29-19-12-5-3-11(4-6-12)17(19)24(33)34/h7,9-12,17,19H,1-6H2,(H,29,30)(H,33,34)(H,28,31,32)/t11?,12?,17-,19-/m1/s1.

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

(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 480.93 g/mol, XLogP of 4.86, 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-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138737169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).