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

C26H28ClF2N3O5S — CID 169269744

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

6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 169269744) has the molecular formula C26H28ClF2N3O5S and a molecular weight of 568.04 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 169269744
• Molecular Formula: C26H28ClF2N3O5S
• Molecular Weight: 568.04 g/mol
• Exact Mass: 567.14
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-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(C3CCC(F)(F)CC3)c(C)c(=O)c2c1
• InChI: InChI=1S/C26H28ClF2N3O5S/c1-13-11-17(15(3)30-19-5-6-20(27)31-21(19)25(34)32-38(4,35)36)24-18(12-13)22(33)14(2)23(37-24)16-7-9-26(28,29)10-8-16/h5-6,11-12,15-16,30H,7-10H2,1-4H3,(H,32,34)/t15-/m1/s1
• InChIKey: BQTWSQKIDVPBKT-OAHLLOKOSA-N
• XLogP: 5.61
• 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	568.04
LogP ≤ 5	5.61
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-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 169269744) is 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-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(C3CCC(F)(F)CC3)c(C)c(=O)c2c1.

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

The InChIKey is BQTWSQKIDVPBKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28ClF2N3O5S/c1-13-11-17(15(3)30-19-5-6-20(27)31-21(19)25(34)32-38(4,35)36)24-18(12-13)22(33)14(2)23(37-24)16-7-9-26(28,29)10-8-16/h5-6,11-12,15-16,30H,7-10H2,1-4H3,(H,32,34)/t15-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 568.04 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 169269744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).