N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C33H33F4N5O7S — CID 11505862

About N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11505862) has the molecular formula C33H33F4N5O7S and a molecular weight of 719.71 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 11505862
• Molecular Formula: C33H33F4N5O7S
• Molecular Weight: 719.71 g/mol
• Exact Mass: 719.20
• IUPAC Name: N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: COCCNC(=O)CCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
• InChI: InChI=1S/C33H33F4N5O7S/c1-48-16-15-38-30(43)9-6-14-39-31(44)23-18-21(49-2)11-13-26(23)42-27(19-29(41-42)33(35,36)37)32(45)40-25-12-10-20(17-24(25)34)22-7-4-5-8-28(22)50(3,46)47/h4-5,7-8,10-13,17-19H,6,9,14-16H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)
• InChIKey: INYOCNGLVQYCBK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 157.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.71
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11505862) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COCCNC(=O)CCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F.

What is the InChIKey of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is INYOCNGLVQYCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N5O7S/c1-48-16-15-38-30(43)9-6-14-39-31(44)23-18-21(49-2)11-13-26(23)42-27(19-29(41-42)33(35,36)37)32(45)40-25-12-10-20(17-24(25)34)22-7-4-5-8-28(22)50(3,46)47/h4-5,7-8,10-13,17-19H,6,9,14-16H2,1-3H3,(H,38,43)(H,39,44)(H,40,45).

What are the key properties of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 719.71 g/mol, XLogP of 4.63, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[4-(2-methoxyethylamino)-4-oxobutyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11505862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).