6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide

C28H25ClN6O5S — CID 174201928

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

6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide (PubChem CID 174201928) has the molecular formula C28H25ClN6O5S and a molecular weight of 593.07 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide
• PubChem CID: 174201928
• Molecular Formula: C28H25ClN6O5S
• Molecular Weight: 593.07 g/mol
• Exact Mass: 592.13
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(=O)(=O)c2ccccn2)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C28H25ClN6O5S/c1-15-11-19(27-20(12-15)25(36)16(2)26(40-27)18-13-31-35(4)14-18)17(3)32-21-8-9-22(29)33-24(21)28(37)34-41(38,39)23-7-5-6-10-30-23/h5-14,17,32H,1-4H3,(H,34,37)
• InChIKey: KUMMTFVBEJXLKH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 149.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.07
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide (CID 174201928) is 6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(=O)(=O)c2ccccn2)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.

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

The InChIKey is KUMMTFVBEJXLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O5S/c1-15-11-19(27-20(12-15)25(36)16(2)26(40-27)18-13-31-35(4)14-18)17(3)32-21-8-9-22(29)33-24(21)28(37)34-41(38,39)23-7-5-6-10-30-23/h5-14,17,32H,1-4H3,(H,34,37).

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

6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide has a molecular weight of 593.07 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 174201928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).