(3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H21F4N3O5S — CID 122695974

About (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122695974) has the molecular formula C26H21F4N3O5S and a molecular weight of 563.53 g/mol. Its IUPAC name is (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122695974
• Molecular Formula: C26H21F4N3O5S
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.11
• IUPAC Name: (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)C1[C@@H](O)CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
• InChI: InChI=1S/C26H21F4N3O5S/c27-19-5-6-22-17(12-19)13-23(38-22)39(36,37)33-10-8-21(34)24(33)25(35)32-14-15-7-9-31-20(11-15)16-1-3-18(4-2-16)26(28,29)30/h1-7,9,11-13,21,24,34H,8,10,14H2,(H,32,35)/t21-,24?/m0/s1
• InChIKey: GJKRPZIXPRSLQE-XEGCMXMBSA-N
• XLogP: 4.09
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122695974) is (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)C1[C@@H](O)CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.

What is the InChIKey of (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GJKRPZIXPRSLQE-XEGCMXMBSA-N. The full InChI is InChI=1S/C26H21F4N3O5S/c27-19-5-6-22-17(12-19)13-23(38-22)39(36,37)33-10-8-21(34)24(33)25(35)32-14-15-7-9-31-20(11-15)16-1-3-18(4-2-16)26(28,29)30/h1-7,9,11-13,21,24,34H,8,10,14H2,(H,32,35)/t21-,24?/m0/s1.

What are the key properties of (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 563.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122695974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).