4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid

C35H33F3N4O6S — CID 135242268

IUPAC4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)cc(F)cc2F)cc1OCc1ccccc1
InChIInChI=1S/C35H33F3N4O6S/c36-24-15-28(37)33(29(38)16-24)49(46,47)42-14-13-31(42)34(43)41(20-25-18-40-30(19-39-25)23-9-5-2-6-10-23)26-11-12-27(35(44)45)32(17-26)48-21-22-7-3-1-4-8-22/h1,3-4,7-8,11-12,15-19,23,31H,2,5-6,9-10,13-14,20-21H2,(H,44,45)/t31-/m1/s1
InChIKeyDFJZDIOFRRRVKP-WJOKGBTCSA-N
MW694.73 g/mol
LogP6.22
Rot. Bonds11

About 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid

4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid (PubChem CID 135242268) has the molecular formula C35H33F3N4O6S and a molecular weight of 694.73 g/mol. Its IUPAC name is 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
PubChem CID135242268
Molecular FormulaC35H33F3N4O6S
Molecular Weight694.73 g/mol
Exact Mass694.21
IUPAC Name4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)cc(F)cc2F)cc1OCc1ccccc1
InChIInChI=1S/C35H33F3N4O6S/c36-24-15-28(37)33(29(38)16-24)49(46,47)42-14-13-31(42)34(43)41(20-25-18-40-30(19-39-25)23-9-5-2-6-10-23)26-11-12-27(35(44)45)32(17-26)48-21-22-7-3-1-4-8-22/h1,3-4,7-8,11-12,15-19,23,31H,2,5-6,9-10,13-14,20-21H2,(H,44,45)/t31-/m1/s1
InChIKeyDFJZDIOFRRRVKP-WJOKGBTCSA-N
XLogP6.22
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
CID 135242312
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135242277
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 153301491
N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165153011
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 155662179
N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 135241896
(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 135242151
4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257551
4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241722
4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241643
(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide
CID 167677682
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide
CID 165152849

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid (CID 135242268) is 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid is O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)cc(F)cc2F)cc1OCc1ccccc1.
What is the InChIKey of 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid?
The InChIKey is DFJZDIOFRRRVKP-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H33F3N4O6S/c36-24-15-28(37)33(29(38)16-24)49(46,47)42-14-13-31(42)34(43)41(20-25-18-40-30(19-39-25)23-9-5-2-6-10-23)26-11-12-27(35(44)45)32(17-26)48-21-22-7-3-1-4-8-22/h1,3-4,7-8,11-12,15-19,23,31H,2,5-6,9-10,13-14,20-21H2,(H,44,45)/t31-/m1/s1.
What are the key properties of 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid?
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid has a molecular weight of 694.73 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 135242268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).