5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide

C27H25FN4O5S — CID 122685750

IUPAC5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cn1
InChIInChI=1S/C27H25FN4O5S/c1-29-26(33)22-9-7-19(16-30-22)18-5-2-4-17(12-18)15-31-27(34)23-6-3-11-32(23)38(35,36)25-14-20-13-21(28)8-10-24(20)37-25/h2,4-5,7-10,12-14,16,23H,3,6,11,15H2,1H3,(H,29,33)(H,31,34)/t23-/m0/s1
InChIKeyXYBXGXIXOIFIPT-QHCPKHFHSA-N
MW536.59 g/mol
LogP3.46
Rot. Bonds7

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

5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 122685750) has the molecular formula C27H25FN4O5S and a molecular weight of 536.59 g/mol. Its IUPAC name is 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide
PubChem CID122685750
Molecular FormulaC27H25FN4O5S
Molecular Weight536.59 g/mol
Exact Mass536.15
IUPAC Name5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cn1
InChIInChI=1S/C27H25FN4O5S/c1-29-26(33)22-9-7-19(16-30-22)18-5-2-4-17(12-18)15-31-27(34)23-6-3-11-32(23)38(35,36)25-14-20-13-21(28)8-10-24(20)37-25/h2,4-5,7-10,12-14,16,23H,3,6,11,15H2,1H3,(H,29,33)(H,31,34)/t23-/m0/s1
InChIKeyXYBXGXIXOIFIPT-QHCPKHFHSA-N
XLogP3.46
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(2S)-3-oxo-4-(pyridine-2-sulfonamido)butan-2-yl]pentanamide
CID 10673009
N-((S)-4-fluoro-4-methyl-1-oxo-1-((S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-ylamino)pentan-2-yl)benzofuran-2-carboxamide
CID 44571340
Benzofuran-2-carboxylic acid {3-methyl-1-[2-oxo-3-(pyridine-2-sulfonylamino)-propylcarbamoyl]-butyl}-amide
CID 11799129
3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzenesulfonamide
CID 71616989
N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
CID 139341589
N-tert-butyl-6-(2,4-difluorophenoxy)-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)pyridine-3-sulfonamide
CID 139341726
6-(2,4-difluorophenoxy)-N,N-dimethyl-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)pyridine-3-sulfonamide
CID 139341727
4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
CID 139341818
8-(3-Methylindol-1-yl)sulfonyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine
CID 68109265
8-Indol-1-ylsulfonyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine
CID 68109317
4-[5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 71621707
US10626112, Example 224
CID 122685628

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide (CID 122685750) is 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cn1.
What is the InChIKey of 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is XYBXGXIXOIFIPT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25FN4O5S/c1-29-26(33)22-9-7-19(16-30-22)18-5-2-4-17(12-18)15-31-27(34)23-6-3-11-32(23)38(35,36)25-14-20-13-21(28)8-10-24(20)37-25/h2,4-5,7-10,12-14,16,23H,3,6,11,15H2,1H3,(H,29,33)(H,31,34)/t23-/m0/s1.
What are the key properties of 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide?
5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 122685750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).