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

C27H23F4N3O5S — CID 122686967

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

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122686967) has the molecular formula C27H23F4N3O5S and a molecular weight of 577.56 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122686967
• Molecular Formula: C27H23F4N3O5S
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.13
• IUPAC Name: (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cccc(OCc2ccnc(C(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
• InChI: InChI=1S/C27H23F4N3O5S/c28-20-6-7-23-19(13-20)14-25(39-23)40(36,37)34-10-2-5-22(34)26(35)33-15-17-3-1-4-21(11-17)38-16-18-8-9-32-24(12-18)27(29,30)31/h1,3-4,6-9,11-14,22H,2,5,10,15-16H2,(H,33,35)/t22-/m0/s1
• InChIKey: PSRXZWVBODPWMQ-QFIPXVFZSA-N
• XLogP: 5.03
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	5.03
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-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122686967) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(OCc2ccnc(C(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.

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

The InChIKey is PSRXZWVBODPWMQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23F4N3O5S/c28-20-6-7-23-19(13-20)14-25(39-23)40(36,37)34-10-2-5-22(34)26(35)33-15-17-3-1-4-21(11-17)38-16-18-8-9-32-24(12-18)27(29,30)31/h1,3-4,6-9,11-14,22H,2,5,10,15-16H2,(H,33,35)/t22-/m0/s1.

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

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 577.56 g/mol, XLogP of 5.03, 8 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-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).