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

C26H22ClF2N3O5S — CID 174204491

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

6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 174204491) has the molecular formula C26H22ClF2N3O5S and a molecular weight of 561.99 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 174204491
• Molecular Formula: C26H22ClF2N3O5S
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.09
• IUPAC Name: 6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3c(F)cccc3F)c(C)c(=O)c2c1
• InChI: InChI=1S/C26H22ClF2N3O5S/c1-12-10-15(14(3)30-19-8-9-20(27)31-22(19)26(34)32-38(4,35)36)25-16(11-12)23(33)13(2)24(37-25)21-17(28)6-5-7-18(21)29/h5-11,14,30H,1-4H3,(H,32,34)
• InChIKey: VDEVOOCRKQGXIZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 118.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide (CID 174204491) is 6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3c(F)cccc3F)c(C)c(=O)c2c1.

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

The InChIKey is VDEVOOCRKQGXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O5S/c1-12-10-15(14(3)30-19-8-9-20(27)31-22(19)26(34)32-38(4,35)36)25-16(11-12)23(33)13(2)24(37-25)21-17(28)6-5-7-18(21)29/h5-11,14,30H,1-4H3,(H,32,34).

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

6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 561.99 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 174204491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).