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

C31H29F4N5O7S — CID 11556639

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

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11556639) has the molecular formula C31H29F4N5O7S and a molecular weight of 691.66 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 11556639
• Molecular Formula: C31H29F4N5O7S
• Molecular Weight: 691.66 g/mol
• Exact Mass: 691.17
• IUPAC Name: N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: COCCNC(=O)CNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
• InChI: InChI=1S/C31H29F4N5O7S/c1-46-13-12-36-28(41)17-37-29(42)21-15-19(47-2)9-11-24(21)40-25(16-27(39-40)31(33,34)35)30(43)38-23-10-8-18(14-22(23)32)20-6-4-5-7-26(20)48(3,44)45/h4-11,14-16H,12-13,17H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)
• InChIKey: QICQUTBMTUOZAY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 157.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.66
LogP ≤ 5	3.85
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-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11556639) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COCCNC(=O)CNC(=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-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is QICQUTBMTUOZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O7S/c1-46-13-12-36-28(41)17-37-29(42)21-15-19(47-2)9-11-24(21)40-25(16-27(39-40)31(33,34)35)30(43)38-23-10-8-18(14-22(23)32)20-6-4-5-7-26(20)48(3,44)45/h4-11,14-16H,12-13,17H2,1-3H3,(H,36,41)(H,37,42)(H,38,43).

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

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 691.66 g/mol, XLogP of 3.85, 12 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-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11556639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).