N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C25H27FN8O3 — CID 170634902

About N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 170634902) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 170634902
• Molecular Formula: C25H27FN8O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: Cn1cc(-c2cc3cc(C(=O)Nc4cc(NC(=O)CN5CCOC(C)(C)C5)cnc4F)cnc3[nH]2)cn1
• InChI: InChI=1S/C25H27FN8O3/c1-25(2)14-34(4-5-37-25)13-21(35)30-18-8-20(22(26)27-11-18)32-24(36)16-6-15-7-19(31-23(15)28-9-16)17-10-29-33(3)12-17/h6-12H,4-5,13-14H2,1-3H3,(H,28,31)(H,30,35)(H,32,36)
• InChIKey: WOSBSFCKWPJXAD-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 170634902) is N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cn1cc(-c2cc3cc(C(=O)Nc4cc(NC(=O)CN5CCOC(C)(C)C5)cnc4F)cnc3[nH]2)cn1.

What is the InChIKey of N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is WOSBSFCKWPJXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-25(2)14-34(4-5-37-25)13-21(35)30-18-8-20(22(26)27-11-18)32-24(36)16-6-15-7-19(31-23(15)28-9-16)17-10-29-33(3)12-17/h6-12H,4-5,13-14H2,1-3H3,(H,28,31)(H,30,35)(H,32,36).

What are the key properties of N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 170634902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).