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

C25H27Cl2F3N6O3S — CID 59743185

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

N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)hexan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59743185) has the molecular formula C25H27Cl2F3N6O3S and a molecular weight of 619.50 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)hexan-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)hexan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 59743185
• Molecular Formula: C25H27Cl2F3N6O3S
• Molecular Weight: 619.50 g/mol
• Exact Mass: 618.12
• IUPAC Name: N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)hexan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]N=S(C)(=O)CC(CCCC)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H27Cl2F3N6O3S/c1-4-5-7-16(13-40(3,31)39)33-23(37)17-11-15(26)10-14(2)21(17)34-24(38)19-12-20(25(28,29)30)35-36(19)22-18(27)8-6-9-32-22/h6,8-12,16,31H,4-5,7,13H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: PPNMCSXYNVDIIY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.50
LogP ≤ 5	6.12
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)hexan-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)hexan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59743185) is N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)hexan-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)hexan-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)hexan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)CC(CCCC)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)hexan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is PPNMCSXYNVDIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F3N6O3S/c1-4-5-7-16(13-40(3,31)39)33-23(37)17-11-15(26)10-14(2)21(17)34-24(38)19-12-20(25(28,29)30)35-36(19)22-18(27)8-6-9-32-22/h6,8-12,16,31H,4-5,7,13H2,1-3H3,(H,33,37)(H,34,38).

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

N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)hexan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 619.50 g/mol, XLogP of 6.12, 10 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)hexan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59743185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).