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

C26H22N4O4S — CID 122686065

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2cc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4ccccc4o3)ccn2)cc1
InChIInChI=1S/C26H22N4O4S/c27-16-18-7-9-20(10-8-18)22-14-19(11-12-28-22)17-29-26(31)23-5-3-13-30(23)35(32,33)25-15-21-4-1-2-6-24(21)34-25/h1-2,4,6-12,14-15,23H,3,5,13,17H2,(H,29,31)/t23-/m0/s1
InChIKeyFKVOMQQXPNTCOZ-QHCPKHFHSA-N
MW486.55 g/mol
LogP3.84
Rot. Bonds6

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

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122686065) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122686065
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2cc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4ccccc4o3)ccn2)cc1
InChIInChI=1S/C26H22N4O4S/c27-16-18-7-9-20(10-8-18)22-14-19(11-12-28-22)17-29-26(31)23-5-3-13-30(23)35(32,33)25-15-21-4-1-2-6-24(21)34-25/h1-2,4,6-12,14-15,23H,3,5,13,17H2,(H,29,31)/t23-/m0/s1
InChIKeyFKVOMQQXPNTCOZ-QHCPKHFHSA-N
XLogP3.84
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid
CID 140752621
(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685800
tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate
CID 122696098
N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 122696042
1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122695975
N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 122695963
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686202
N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 122695968
(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-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 137097542
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]pyrrolidine-2-carboxamide
CID 122685672

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122686065) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is N#Cc1ccc(-c2cc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4ccccc4o3)ccn2)cc1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FKVOMQQXPNTCOZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N4O4S/c27-16-18-7-9-20(10-8-18)22-14-19(11-12-28-22)17-29-26(31)23-5-3-13-30(23)35(32,33)25-15-21-4-1-2-6-24(21)34-25/h1-2,4,6-12,14-15,23H,3,5,13,17H2,(H,29,31)/t23-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).