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

C22H25FN6O3 — CID 118206073

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118206073) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 118206073
• Molecular Formula: C22H25FN6O3
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.20
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(CO)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C22H25FN6O3/c1-13(12-30)28-17-7-19(29-5-4-15-6-14(8-24)9-26-20(15)29)25-10-16(17)21(31)27-11-18(23)22(2,3)32/h4-7,9-10,13,18,30,32H,11-12H2,1-3H3,(H,25,28)(H,27,31)
• InChIKey: ZJBVOZDIUPZVLN-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 136.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	1.92
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-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide (CID 118206073) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide is CC(CO)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCC(F)C(C)(C)O.

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

The InChIKey is ZJBVOZDIUPZVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-13(12-30)28-17-7-19(29-5-4-15-6-14(8-24)9-26-20(15)29)25-10-16(17)21(31)27-11-18(23)22(2,3)32/h4-7,9-10,13,18,30,32H,11-12H2,1-3H3,(H,25,28)(H,27,31).

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.92, 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-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1-hydroxypropan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).