6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide

C25H29FN6O3 — CID 118206768

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 118206768) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide
• PubChem CID: 118206768
• Molecular Formula: C25H29FN6O3
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.23
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NCC1CCOCC1
• InChI: InChI=1S/C25H29FN6O3/c1-25(2,34)21(26)15-31-24(33)19-14-29-22(10-20(19)28-12-16-4-7-35-8-5-16)32-6-3-18-9-17(11-27)13-30-23(18)32/h3,6,9-10,13-14,16,21,34H,4-5,7-8,12,15H2,1-2H3,(H,28,29)(H,31,33)/t21-/m1/s1
• InChIKey: PUZVBNZCFGDFPA-OAQYLSRUSA-N
• XLogP: 2.97
• TPSA: 125.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide (CID 118206768) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NCC1CCOCC1.

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

The InChIKey is PUZVBNZCFGDFPA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-25(2,34)21(26)15-31-24(33)19-14-29-22(10-20(19)28-12-16-4-7-35-8-5-16)32-6-3-18-9-17(11-27)13-30-23(18)32/h3,6,9-10,13-14,16,21,34H,4-5,7-8,12,15H2,1-2H3,(H,28,29)(H,31,33)/t21-/m1/s1.

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).