6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C21H23FN6O2 — CID 118206363

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118206363) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 118206363
• Molecular Formula: C21H23FN6O2
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.19
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@H](F)C(C)O
• InChI: InChI=1S/C21H23FN6O2/c1-12(2)27-18-7-19(24-10-16(18)21(30)26-11-17(22)13(3)29)28-5-4-15-6-14(8-23)9-25-20(15)28/h4-7,9-10,12-13,17,29H,11H2,1-3H3,(H,24,27)(H,26,30)/t13?,17-/m0/s1
• InChIKey: OSEYRHLYCDXBLO-RUINGEJQSA-N
• XLogP: 2.56
• TPSA: 115.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	2.56
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)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 118206363) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@H](F)C(C)O.

What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is OSEYRHLYCDXBLO-RUINGEJQSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-12(2)27-18-7-19(24-10-16(18)21(30)26-11-17(22)13(3)29)28-5-4-15-6-14(8-23)9-25-20(15)28/h4-7,9-10,12-13,17,29H,11H2,1-3H3,(H,24,27)(H,26,30)/t13?,17-/m0/s1.

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.56, 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)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).