(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H21F4N3O4S — CID 122685800

IUPAC(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccc(F)cc2o1
InChIInChI=1S/C26H21F4N3O4S/c27-20-8-5-18-13-24(37-23(18)14-20)38(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-6-19(7-4-17)26(28,29)30/h3-10,12-14,22H,1-2,11,15H2,(H,32,34)/t22-/m0/s1
InChIKeyOHUSDVGITRHWSQ-QFIPXVFZSA-N
MW547.53 g/mol
LogP5.12
Rot. Bonds6

About (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685800) has the molecular formula C26H21F4N3O4S and a molecular weight of 547.53 g/mol. Its IUPAC name is (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685800
Molecular FormulaC26H21F4N3O4S
Molecular Weight547.53 g/mol
Exact Mass547.12
IUPAC Name(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccc(F)cc2o1
InChIInChI=1S/C26H21F4N3O4S/c27-20-8-5-18-13-24(37-23(18)14-20)38(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-6-19(7-4-17)26(28,29)30/h3-10,12-14,22H,1-2,11,15H2,(H,32,34)/t22-/m0/s1
InChIKeyOHUSDVGITRHWSQ-QFIPXVFZSA-N
XLogP5.12
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122695975
(3S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-3-hydroxy-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122695974
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685874
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122686065
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686030
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685704
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]pyrrolidine-2-carboxamide
CID 122685672
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 137097542
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(2-methylpropoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685909
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686967
[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid
CID 140752621

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122685800) is (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccc(F)cc2o1.
What is the InChIKey of (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OHUSDVGITRHWSQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21F4N3O4S/c27-20-8-5-18-13-24(37-23(18)14-20)38(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-6-19(7-4-17)26(28,29)30/h3-10,12-14,22H,1-2,11,15H2,(H,32,34)/t22-/m0/s1.
What are the key properties of (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 547.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).