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

C28H29FN6O3 — CID 118206203

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(2-hydroxypropan-2-yl)anilino]pyridine-3-carboxamide (PubChem CID 118206203) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(2-hydroxypropan-2-yl)anilino]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-[3-(2-hydroxypropan-2-yl)anilino]pyridine-3-carboxamide
• PubChem CID: 118206203
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(2-hydroxypropan-2-yl)anilino]pyridine-3-carboxamide
• SMILES: CC(C)(O)c1cccc(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)c1
• InChI: InChI=1S/C28H29FN6O3/c1-27(2,37)19-6-5-7-20(11-19)34-22-12-24(35-9-8-18-10-17(13-30)14-32-25(18)35)31-15-21(22)26(36)33-16-23(29)28(3,4)38/h5-12,14-15,23,37-38H,16H2,1-4H3,(H,31,34)(H,33,36)/t23-/m1/s1
• InChIKey: CNTHDJACXBBNQI-HSZRJFAPSA-N
• XLogP: 4.10
• TPSA: 136.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.10
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-[3-(2-hydroxypropan-2-yl)anilino]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-[3-(2-hydroxypropan-2-yl)anilino]pyridine-3-carboxamide (CID 118206203) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(2-hydroxypropan-2-yl)anilino]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-[3-(2-hydroxypropan-2-yl)anilino]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-[3-(2-hydroxypropan-2-yl)anilino]pyridine-3-carboxamide is CC(C)(O)c1cccc(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)c1.

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

The InChIKey is CNTHDJACXBBNQI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-27(2,37)19-6-5-7-20(11-19)34-22-12-24(35-9-8-18-10-17(13-30)14-32-25(18)35)31-15-21(22)26(36)33-16-23(29)28(3,4)38/h5-12,14-15,23,37-38H,16H2,1-4H3,(H,31,34)(H,33,36)/t23-/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-[3-(2-hydroxypropan-2-yl)anilino]pyridine-3-carboxamide?

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(2-hydroxypropan-2-yl)anilino]pyridine-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.10, 8 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-[3-(2-hydroxypropan-2-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 118206203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).