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

C₂₄H₂₆F₂N₆O₂ — CID 118206088

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 118206088) has the molecular formula C₂₄H₂₆F₂N₆O₂ and a molecular weight of 468.51 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 118206088
• Molecular Formula: C₂₄H₂₆F₂N₆O₂
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.21
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCC(F)C1
• InChI: InChI=1S/C24H26F2N6O2/c1-24(2,34)20(26)13-30-23(33)18-12-28-21(9-19(18)31-17-4-3-16(25)8-17)32-6-5-15-7-14(10-27)11-29-22(15)32/h5-7,9,11-12,16-17,20,34H,3-4,8,13H2,1-2H3,(H,28,31)(H,30,33)/t16?,17?,20-/m0/s1
• InChIKey: NZHZOFJLIHNYIU-UHYCVJNDSA-N
• XLogP: 3.43
• TPSA: 115.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 118206088) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCC(F)C1.

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

The InChIKey is NZHZOFJLIHNYIU-UHYCVJNDSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-24(2,34)20(26)13-30-23(33)18-12-28-21(9-19(18)31-17-4-3-16(25)8-17)32-6-5-15-7-14(10-27)11-29-22(15)32/h5-7,9,11-12,16-17,20,34H,3-4,8,13H2,1-2H3,(H,28,31)(H,30,33)/t16?,17?,20-/m0/s1.

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3-fluorocyclopentyl)amino]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118206088 — identifiers, structure, computed properties (public domain)

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