(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C25H22FN3O4S — CID 122685688

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cccc(F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H22FN3O4S/c26-20-7-3-6-18(14-20)21-13-17(10-11-27-21)16-28-25(30)22-8-4-12-29(22)34(31,32)24-15-19-5-1-2-9-23(19)33-24/h1-3,5-7,9-11,13-15,22H,4,8,12,16H2,(H,28,30)/t22-/m0/s1
InChIKeyRYSVWRZMELYJGF-QFIPXVFZSA-N
MW479.53 g/mol
LogP4.10
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685688) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685688
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cccc(F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H22FN3O4S/c26-20-7-3-6-18(14-20)21-13-17(10-11-27-21)16-28-25(30)22-8-4-12-29(22)34(31,32)24-15-19-5-1-2-9-23(19)33-24/h1-3,5-7,9-11,13-15,22H,4,8,12,16H2,(H,28,30)/t22-/m0/s1
InChIKeyRYSVWRZMELYJGF-QFIPXVFZSA-N
XLogP4.10
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide
CID 5287468
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,5S)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10165785
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,6S)-6-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 11692372
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,5S)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10165786
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,5R)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10187189
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,5R)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10187190
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(2S)-3-oxo-4-(pyridine-2-sulfonamido)butan-2-yl]pentanamide
CID 10673009
N-{2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl}-4-(pyridin-4-yl)benzene-1-sulfonamide
CID 24825414
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,6R)-6-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 11504819
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,6R)-6-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 11628054
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,6S)-6-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 11699507
N-[(2S)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 10792226

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122685688) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2cccc(F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RYSVWRZMELYJGF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c26-20-7-3-6-18(14-20)21-13-17(10-11-27-21)16-28-25(30)22-8-4-12-29(22)34(31,32)24-15-19-5-1-2-9-23(19)33-24/h1-3,5-7,9-11,13-15,22H,4,8,12,16H2,(H,28,30)/t22-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).