3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide

C24H24FN5O5S — CID 174210497

About 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide

3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 174210497) has the molecular formula C24H24FN5O5S and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 174210497
• Molecular Formula: C24H24FN5O5S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.15
• IUPAC Name: 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc(C(C)Nc2ccc(F)nc2C(=O)NS(C)(=O)=O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C24H24FN5O5S/c1-12-8-16(14(3)27-18-6-7-19(25)28-20(18)24(32)29-36(5,33)34)23-17(9-12)21(31)13(2)22(35-23)15-10-26-30(4)11-15/h6-11,14,27H,1-5H3,(H,29,32)
• InChIKey: RBWUVAVDJMKUDG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 136.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	3.21
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-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide (CID 174210497) is 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide is Cc1cc(C(C)Nc2ccc(F)nc2C(=O)NS(C)(=O)=O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is RBWUVAVDJMKUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O5S/c1-12-8-16(14(3)27-18-6-7-19(25)28-20(18)24(32)29-36(5,33)34)23-17(9-12)21(31)13(2)22(35-23)15-10-26-30(4)11-15/h6-11,14,27H,1-5H3,(H,29,32).

What are the key properties of 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide?

3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 174210497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).