6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide

C46H51F2N14O6+ — CID 123659899

About 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide

6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 123659899) has the molecular formula C46H51F2N14O6+ and a molecular weight of 934.00 g/mol. Its IUPAC name is 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
• PubChem CID: 123659899
• Molecular Formula: C46H51F2N14O6+
• Molecular Weight: 934.00 g/mol
• Exact Mass: 933.41
• IUPAC Name: 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-n2c3ncc(C#N)cc3c[n+]2C2COCC(Nc3cc(-n4ncc5cc(C#N)cnc54)ncc3C(=O)NCC(F)C(C)(C)O)C2)cc1NC1CCOCC1
• InChI: InChI=1S/C46H50F2N14O6/c1-45(2,65)37(47)21-55-43(63)33-19-51-39(61-41-28(18-57-61)9-26(14-49)16-53-41)12-35(33)59-31-11-32(25-68-24-31)60-23-29-10-27(15-50)17-54-42(29)62(60)40-13-36(58-30-5-7-67-8-6-30)34(20-52-40)44(64)56-22-38(48)46(3,4)66/h9-10,12-13,16-20,23,30-32,37-38,65-66H,5-8,11,21-22,24-25H2,1-4H3,(H3-,51,52,55,56,58,59,63,64)/p+1
• InChIKey: BZDGKWHSSJRSFC-UHFFFAOYSA-O
• XLogP: 3.29
• TPSA: 266.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.00
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 123659899) is 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-n2c3ncc(C#N)cc3c[n+]2C2COCC(Nc3cc(-n4ncc5cc(C#N)cnc54)ncc3C(=O)NCC(F)C(C)(C)O)C2)cc1NC1CCOCC1.

What is the InChIKey of 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The InChIKey is BZDGKWHSSJRSFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H50F2N14O6/c1-45(2,65)37(47)21-55-43(63)33-19-51-39(61-41-28(18-57-61)9-26(14-49)16-53-41)12-35(33)59-31-11-32(25-68-24-31)60-23-29-10-27(15-50)17-54-42(29)62(60)40-13-36(58-30-5-7-67-8-6-30)34(20-52-40)44(64)56-22-38(48)46(3,4)66/h9-10,12-13,16-20,23,30-32,37-38,65-66H,5-8,11,21-22,24-25H2,1-4H3,(H3-,51,52,55,56,58,59,63,64)/p+1.

What are the key properties of 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 934.00 g/mol, XLogP of 3.29, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-cyano-2-[5-[[2-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrazolo[5,4-b]pyridin-2-ium-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123659899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).