N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide

C23H20ClF3N2O3S2 — CID 123501349

About N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide

N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide (PubChem CID 123501349) has the molecular formula C23H20ClF3N2O3S2 and a molecular weight of 529.01 g/mol. Its IUPAC name is N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide
• PubChem CID: 123501349
• Molecular Formula: C23H20ClF3N2O3S2
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.06
• IUPAC Name: N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide
• SMILES: CC=CC(F)(F)C1=C(S(=O)(=O)Cc2ccc(Cl)cc2F)SC(NC(=O)c2ccccn2)=CC1C
• InChI: InChI=1S/C23H20ClF3N2O3S2/c1-3-9-23(26,27)20-14(2)11-19(29-21(30)18-6-4-5-10-28-18)33-22(20)34(31,32)13-15-7-8-16(24)12-17(15)25/h3-12,14H,13H2,1-2H3,(H,29,30)
• InChIKey: RQKDFPSIPXUUDQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide (CID 123501349) is N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide is CC=CC(F)(F)C1=C(S(=O)(=O)Cc2ccc(Cl)cc2F)SC(NC(=O)c2ccccn2)=CC1C.

What is the InChIKey of N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide?

The InChIKey is RQKDFPSIPXUUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3S2/c1-3-9-23(26,27)20-14(2)11-19(29-21(30)18-6-4-5-10-28-18)33-22(20)34(31,32)13-15-7-8-16(24)12-17(15)25/h3-12,14H,13H2,1-2H3,(H,29,30).

What are the key properties of N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide?

N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide has a molecular weight of 529.01 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4-chloro-2-fluorophenyl)methylsulfonyl]-5-(1,1-difluorobut-2-enyl)-4-methyl-4H-thiopyran-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123501349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).