(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

C25H22F4N4O4S — CID 122685919

About (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685919) has the molecular formula C25H22F4N4O4S and a molecular weight of 550.53 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122685919
• Molecular Formula: C25H22F4N4O4S
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.13
• IUPAC Name: (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1nc(C(F)(F)F)cc1-c1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)c1
• InChI: InChI=1S/C25H22F4N4O4S/c1-32-20(13-22(31-32)25(27,28)29)16-5-2-4-15(10-16)14-30-24(34)19-6-3-9-33(19)38(35,36)23-12-17-11-18(26)7-8-21(17)37-23/h2,4-5,7-8,10-13,19H,3,6,9,14H2,1H3,(H,30,34)/t19-/m0/s1
• InChIKey: SLTJBCAYAAEBRB-IBGZPJMESA-N
• XLogP: 4.46
• TPSA: 97.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685919) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is Cn1nc(C(F)(F)F)cc1-c1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)c1.

What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is SLTJBCAYAAEBRB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22F4N4O4S/c1-32-20(13-22(31-32)25(27,28)29)16-5-2-4-15(10-16)14-30-24(34)19-6-3-9-33(19)38(35,36)23-12-17-11-18(26)7-8-21(17)37-23/h2,4-5,7-8,10-13,19H,3,6,9,14H2,1H3,(H,30,34)/t19-/m0/s1.

What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 550.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).