N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide

C29H36FN7O3 — CID 170634820

About N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide

N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide (PubChem CID 170634820) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide
• PubChem CID: 170634820
• Molecular Formula: C29H36FN7O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.29
• IUPAC Name: N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide
• SMILES: CCC/C(=C\c1cc(C(=O)Nc2cc(NC(=O)CN3CCOC(C)(C)C3)cnc2F)cnc1C)c1cnn(C)c1
• InChI: InChI=1S/C29H36FN7O3/c1-6-7-20(23-14-33-36(5)16-23)10-21-11-22(13-31-19(21)2)28(39)35-25-12-24(15-32-27(25)30)34-26(38)17-37-8-9-40-29(3,4)18-37/h10-16H,6-9,17-18H2,1-5H3,(H,34,38)(H,35,39)/b20-10+
• InChIKey: ZTVFNSMOMPGUQN-KEBDBYFISA-N
• XLogP: 4.30
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
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]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide (CID 170634820) is N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide is CCC/C(=C\c1cc(C(=O)Nc2cc(NC(=O)CN3CCOC(C)(C)C3)cnc2F)cnc1C)c1cnn(C)c1.

What is the InChIKey of N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide?

The InChIKey is ZTVFNSMOMPGUQN-KEBDBYFISA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-6-7-20(23-14-33-36(5)16-23)10-21-11-22(13-31-19(21)2)28(39)35-25-12-24(15-32-27(25)30)34-26(38)17-37-8-9-40-29(3,4)18-37/h10-16H,6-9,17-18H2,1-5H3,(H,34,38)(H,35,39)/b20-10+.

What are the key properties of N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide?

N-[5-[[2-(2,2-dimethylmorpholin-4-yl)acetyl]amino]-2-fluoro-3-pyridinyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 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]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)pent-1-enyl]pyridine-3-carboxamide is sourced from PubChem (CID 170634820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).