(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid

C39H44ClFN6O6 — CID 168678411

IUPAC(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)C1
InChIInChI=1S/C39H44ClFN6O6/c1-39(2)18-33(38(50)51)47(23-39)36(48)19-42-37(49)25-7-9-32-31(16-25)43-34(46(32)20-28-12-15-52-28)21-45-13-10-24(11-14-45)30-4-3-5-35(44-30)53-22-26-6-8-27(40)17-29(26)41/h3-9,16-17,24,28,33H,10-15,18-23H2,1-2H3,(H,42,49)(H,50,51)/t28-,33-/m0/s1
InChIKeyXNWFCKLYHRFISF-UVMMSNCQSA-N
MW747.27 g/mol
LogP5.41
Rot. Bonds12

About (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid

(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 168678411) has the molecular formula C39H44ClFN6O6 and a molecular weight of 747.27 g/mol. Its IUPAC name is (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid
PubChem CID168678411
Molecular FormulaC39H44ClFN6O6
Molecular Weight747.27 g/mol
Exact Mass746.30
IUPAC Name(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)C1
InChIInChI=1S/C39H44ClFN6O6/c1-39(2)18-33(38(50)51)47(23-39)36(48)19-42-37(49)25-7-9-32-31(16-25)43-34(46(32)20-28-12-15-52-28)21-45-13-10-24(11-14-45)30-4-3-5-35(44-30)53-22-26-6-8-27(40)17-29(26)41/h3-9,16-17,24,28,33H,10-15,18-23H2,1-2H3,(H,42,49)(H,50,51)/t28-,33-/m0/s1
InChIKeyXNWFCKLYHRFISF-UVMMSNCQSA-N
XLogP5.41
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.27
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
Jtk-109
CID 11686018
Safiglipron
CID 166094939
2-[4-[[5-Acetamido-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10188772
2-[4-[[5-(4-Chlorophenyl)-2-methyl-oxazol-4-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845261
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845436
2-[4-[[2-(4-Chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845616
2-[4-[[2-(4-Chlorophenyl)-5-(isopropylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845617
2-[4-[[2-(4-Chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845618
2-[4-[[2-(4-Chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845798
2-[4-[[2-(4-Chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845799
2-[4-[[5-Acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845800

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid (CID 168678411) is (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid is CC1(C)C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)C1.
What is the InChIKey of (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is XNWFCKLYHRFISF-UVMMSNCQSA-N. The full InChI is InChI=1S/C39H44ClFN6O6/c1-39(2)18-33(38(50)51)47(23-39)36(48)19-42-37(49)25-7-9-32-31(16-25)43-34(46(32)20-28-12-15-52-28)21-45-13-10-24(11-14-45)30-4-3-5-35(44-30)53-22-26-6-8-27(40)17-29(26)41/h3-9,16-17,24,28,33H,10-15,18-23H2,1-2H3,(H,42,49)(H,50,51)/t28-,33-/m0/s1.
What are the key properties of (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 747.27 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168678411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).