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

C26H33FN6O3 — CID 118206694

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]pyridine-3-carboxamide (PubChem CID 118206694) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]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-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]pyridine-3-carboxamide
• PubChem CID: 118206694
• Molecular Formula: C26H33FN6O3
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.26
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)CC(O)[C@H](C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O
• InChI: InChI=1S/C26H33FN6O3/c1-15(2)8-21(34)16(3)32-20-10-23(33-7-6-18-9-17(11-28)12-30-24(18)33)29-13-19(20)25(35)31-14-22(27)26(4,5)36/h6-7,9-10,12-13,15-16,21-22,34,36H,8,14H2,1-5H3,(H,29,32)(H,31,35)/t16-,21?,22+/m0/s1
• InChIKey: GXSDTVUVVZPZDW-GWGYHSHPSA-N
• XLogP: 3.34
• TPSA: 136.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
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-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]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-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]pyridine-3-carboxamide (CID 118206694) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]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-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]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-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]pyridine-3-carboxamide is CC(C)CC(O)[C@H](C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O.

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

The InChIKey is GXSDTVUVVZPZDW-GWGYHSHPSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-15(2)8-21(34)16(3)32-20-10-23(33-7-6-18-9-17(11-28)12-30-24(18)33)29-13-19(20)25(35)31-14-22(27)26(4,5)36/h6-7,9-10,12-13,15-16,21-22,34,36H,8,14H2,1-5H3,(H,29,32)(H,31,35)/t16-,21?,22+/m0/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-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]pyridine-3-carboxamide?

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 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-[[(2S)-3-hydroxy-5-methylhexan-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 118206694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).