6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C27H23ClN4O5S — CID 169269715

About 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 169269715) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 169269715
• Molecular Formula: C27H23ClN4O5S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.11
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3C#N)c(C)c(=O)c2c1
• InChI: InChI=1S/C27H23ClN4O5S/c1-14-11-19(16(3)30-21-9-10-22(28)31-23(21)27(34)32-38(4,35)36)26-20(12-14)24(33)15(2)25(37-26)18-8-6-5-7-17(18)13-29/h5-12,16,30H,1-4H3,(H,32,34)/t16-/m1/s1
• InChIKey: DXACLKMRDVGWED-MRXNPFEDSA-N
• XLogP: 4.86
• TPSA: 142.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	4.86
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 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 169269715) is 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3C#N)c(C)c(=O)c2c1.

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

The InChIKey is DXACLKMRDVGWED-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c1-14-11-19(16(3)30-21-9-10-22(28)31-23(21)27(34)32-38(4,35)36)26-20(12-14)24(33)15(2)25(37-26)18-8-6-5-7-17(18)13-29/h5-12,16,30H,1-4H3,(H,32,34)/t16-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 551.02 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 169269715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).