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

C₄₈H₅₂F₂N₁₂O₆ — CID 123897716

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

6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide (PubChem CID 123897716) has the molecular formula C₄₈H₅₂F₂N₁₂O₆ and a molecular weight of 931.02 g/mol. Its IUPAC name is 6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide
• PubChem CID: 123897716
• Molecular Formula: C₄₈H₅₂F₂N₁₂O₆
• Molecular Weight: 931.02 g/mol
• Exact Mass: 930.41
• IUPAC Name: 6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-n2c(C3COCC(Nc4cc(-n5ccc6cc(C#N)cnc65)ncc4C(=O)NCC(F)C(C)(C)O)C3)cc3cc(C#N)cnc32)cc1NC1CCCOC1
• InChI: InChI=1S/C48H52F2N12O6/c1-47(2,65)39(49)22-57-45(63)34-20-53-41(61-8-7-29-10-27(16-51)18-55-43(29)61)14-36(34)60-33-12-31(24-68-26-33)38-13-30-11-28(17-52)19-56-44(30)62(38)42-15-37(59-32-6-5-9-67-25-32)35(21-54-42)46(64)58-23-40(50)48(3,4)66/h7-8,10-11,13-15,18-21,31-33,39-40,65-66H,5-6,9,12,22-26H2,1-4H3,(H,53,60)(H,54,59)(H,57,63)(H,58,64)
• InChIKey: GYRNTFMPSHLGMF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 250.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.02
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide (CID 123897716) is 6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide.

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

The canonical SMILES for 6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-n2c(C3COCC(Nc4cc(-n5ccc6cc(C#N)cnc65)ncc4C(=O)NCC(F)C(C)(C)O)C3)cc3cc(C#N)cnc32)cc1NC1CCCOC1.

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

The InChIKey is GYRNTFMPSHLGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F2N12O6/c1-47(2,65)39(49)22-57-45(63)34-20-53-41(61-8-7-29-10-27(16-51)18-55-43(29)61)14-36(34)60-33-12-31(24-68-26-33)38-13-30-11-28(17-52)19-56-44(30)62(38)42-15-37(59-32-6-5-9-67-25-32)35(21-54-42)46(64)58-23-40(50)48(3,4)66/h7-8,10-11,13-15,18-21,31-33,39-40,65-66H,5-6,9,12,22-26H2,1-4H3,(H,53,60)(H,54,59)(H,57,63)(H,58,64).

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

6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide has a molecular weight of 931.02 g/mol, XLogP of 5.15, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-cyano-2-[5-[[2-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123897716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123897716 — identifiers, structure, computed properties (public domain)

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