(2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid

C27H32N10O2 — CID 139327064

About (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 139327064) has the molecular formula C27H32N10O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 139327064
• Molecular Formula: C27H32N10O2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.27
• IUPAC Name: (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C[C@]2(C(C)(C)C)CCCN2C(=O)O)nn1
• InChI: InChI=1S/C27H32N10O2/c1-17(2)32-21-10-23(37-24-19(13-31-37)9-18(11-28)12-30-24)29-14-20(21)22-15-35(34-33-22)16-27(26(3,4)5)7-6-8-36(27)25(38)39/h9-10,12-15,17H,6-8,16H2,1-5H3,(H,29,32)(H,38,39)/t27-/m0/s1
• InChIKey: ICRSVZHTYCFSJV-MHZLTWQESA-N
• XLogP: 4.32
• TPSA: 150.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid (CID 139327064) is (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C[C@]2(C(C)(C)C)CCCN2C(=O)O)nn1.

What is the InChIKey of (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?

The InChIKey is ICRSVZHTYCFSJV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N10O2/c1-17(2)32-21-10-23(37-24-19(13-31-37)9-18(11-28)12-30-24)29-14-20(21)22-15-35(34-33-22)16-27(26(3,4)5)7-6-8-36(27)25(38)39/h9-10,12-15,17H,6-8,16H2,1-5H3,(H,29,32)(H,38,39)/t27-/m0/s1.

What are the key properties of (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?

(2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 528.62 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-tert-butyl-2-[[4-[6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139327064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).