N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H29ClF4N6O4S — CID 88974742

About N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 88974742) has the molecular formula C27H29ClF4N6O4S and a molecular weight of 645.08 g/mol. Its IUPAC name is N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 88974742
• Molecular Formula: C27H29ClF4N6O4S
• Molecular Weight: 645.08 g/mol
• Exact Mass: 644.16
• IUPAC Name: N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cc1cccnc1-n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NCC(C)(C)CS(C)(=O)=NC(=O)CF
• InChI: InChI=1S/C27H29ClF4N6O4S/c1-15-7-6-8-33-23(15)38-19(11-20(36-38)27(30,31)32)25(41)35-22-16(2)9-17(28)10-18(22)24(40)34-13-26(3,4)14-43(5,42)37-21(39)12-29/h6-11H,12-14H2,1-5H3,(H,34,40)(H,35,41)
• InChIKey: IUBJKRSVOOJOIZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 135.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.08
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 88974742) is N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cccnc1-n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NCC(C)(C)CS(C)(=O)=NC(=O)CF.

What is the InChIKey of N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is IUBJKRSVOOJOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF4N6O4S/c1-15-7-6-8-33-23(15)38-19(11-20(36-38)27(30,31)32)25(41)35-22-16(2)9-17(28)10-18(22)24(40)34-13-26(3,4)14-43(5,42)37-21(39)12-29/h6-11H,12-14H2,1-5H3,(H,34,40)(H,35,41).

What are the key properties of N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 645.08 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 88974742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).