N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H21Cl2F3N6O3S — CID 59743161

About N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59743161) has the molecular formula C22H21Cl2F3N6O3S and a molecular weight of 577.42 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 59743161
• Molecular Formula: C22H21Cl2F3N6O3S
• Molecular Weight: 577.42 g/mol
• Exact Mass: 576.07
• IUPAC Name: N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]N=S(C)(=O)CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H21Cl2F3N6O3S/c1-11-7-13(23)8-14(20(34)30-12(2)10-37(3,28)36)18(11)31-21(35)16-9-17(22(25,26)27)32-33(16)19-15(24)5-4-6-29-19/h4-9,12,28H,10H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: XTSTXEDIDIDBQR-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.42
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59743161) is N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is XTSTXEDIDIDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N6O3S/c1-11-7-13(23)8-14(20(34)30-12(2)10-37(3,28)36)18(11)31-21(35)16-9-17(22(25,26)27)32-33(16)19-15(24)5-4-6-29-19/h4-9,12,28H,10H2,1-3H3,(H,30,34)(H,31,35).

What are the key properties of N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 577.42 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59743161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).