6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C22H26ClF3N6O3 — CID 118206685

About 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 118206685) has the molecular formula C22H26ClF3N6O3 and a molecular weight of 514.94 g/mol. Its IUPAC name is 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 118206685
• Molecular Formula: C22H26ClF3N6O3
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.17
• IUPAC Name: 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(CNc1cc(-n2ncc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O)OC(F)F
• InChI: InChI=1S/C22H26ClF3N6O3/c1-21(2,35-20(25)26)11-30-15-6-17(32-18-12(7-31-32)5-13(23)8-28-18)27-9-14(15)19(33)29-10-16(24)22(3,4)34/h5-9,16,20,34H,10-11H2,1-4H3,(H,27,30)(H,29,33)/t16-/m1/s1
• InChIKey: QVJDDRIJMROONU-MRXNPFEDSA-N
• XLogP: 3.74
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 118206685) is 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(CNc1cc(-n2ncc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O)OC(F)F.

What is the InChIKey of 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is QVJDDRIJMROONU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClF3N6O3/c1-21(2,35-20(25)26)11-30-15-6-17(32-18-12(7-31-32)5-13(23)8-28-18)27-9-14(15)19(33)29-10-16(24)22(3,4)34/h5-9,16,20,34H,10-11H2,1-4H3,(H,27,30)(H,29,33)/t16-/m1/s1.

What are the key properties of 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 514.94 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloropyrazolo[3,4-b]pyridin-1-yl)-4-[[2-(difluoromethoxy)-2-methylpropyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).