3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

C21H27FN8O3 — CID 171654463

About 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (PubChem CID 171654463) has the molecular formula C21H27FN8O3 and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
• PubChem CID: 171654463
• Molecular Formula: C21H27FN8O3
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.22
• IUPAC Name: 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
• SMILES: Cc1nc(F)ccc1NCCC(=O)Nc1cnn(CC(=O)N(C)CCOc2ccn(C)n2)c1
• InChI: InChI=1S/C21H27FN8O3/c1-15-17(4-5-18(22)25-15)23-8-6-19(31)26-16-12-24-30(13-16)14-21(32)28(2)10-11-33-20-7-9-29(3)27-20/h4-5,7,9,12-13,23H,6,8,10-11,14H2,1-3H3,(H,26,31)
• InChIKey: HJHHVFLAKKFLPM-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The IUPAC name of 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (CID 171654463) is 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

What is the SMILES notation for 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The canonical SMILES for 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is Cc1nc(F)ccc1NCCC(=O)Nc1cnn(CC(=O)N(C)CCOc2ccn(C)n2)c1.

What is the InChIKey of 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The InChIKey is HJHHVFLAKKFLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8O3/c1-15-17(4-5-18(22)25-15)23-8-6-19(31)26-16-12-24-30(13-16)14-21(32)28(2)10-11-33-20-7-9-29(3)27-20/h4-5,7,9,12-13,23H,6,8,10-11,14H2,1-3H3,(H,26,31).

What are the key properties of 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide has a molecular weight of 458.50 g/mol, XLogP of 1.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-[1-[2-[methyl-[2-(1-methylpyrazol-3-yl)oxyethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 171654463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).