(1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C40H44ClFN6O6 — CID 168678408

IUPAC(1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@]12C[C@@H](C(=O)O)N(C(=O)CNC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)[C@@]1(C)C2
InChIInChI=1S/C40H44ClFN6O6/c1-39-18-33(38(51)52)48(40(39,2)23-39)36(49)19-43-37(50)25-7-9-32-31(16-25)44-34(47(32)20-28-12-15-53-28)21-46-13-10-24(11-14-46)30-4-3-5-35(45-30)54-22-26-6-8-27(41)17-29(26)42/h3-9,16-17,24,28,33H,10-15,18-23H2,1-2H3,(H,43,50)(H,51,52)/t28-,33-,39+,40-/m0/s1
InChIKeyGVEQDADDHCFPOD-NQJMDAOJSA-N
MW759.28 g/mol
LogP5.56
Rot. Bonds12

About (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 168678408) has the molecular formula C40H44ClFN6O6 and a molecular weight of 759.28 g/mol. Its IUPAC name is (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID168678408
Molecular FormulaC40H44ClFN6O6
Molecular Weight759.28 g/mol
Exact Mass758.30
IUPAC Name(1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@]12C[C@@H](C(=O)O)N(C(=O)CNC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)[C@@]1(C)C2
InChIInChI=1S/C40H44ClFN6O6/c1-39-18-33(38(51)52)48(40(39,2)23-39)36(49)19-43-37(50)25-7-9-32-31(16-25)44-34(47(32)20-28-12-15-53-28)21-46-13-10-24(11-14-46)30-4-3-5-35(45-30)54-22-26-6-8-27(41)17-29(26)42/h3-9,16-17,24,28,33H,10-15,18-23H2,1-2H3,(H,43,50)(H,51,52)/t28-,33-,39+,40-/m0/s1
InChIKeyGVEQDADDHCFPOD-NQJMDAOJSA-N
XLogP5.56
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.28
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic 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

Jtk-109
CID 11686018
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
2-[4-[[5-[Acetyl(methyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845801
2-[4-[[5-[Acetyl(ethyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845802
2-[4-[[2-(4-Chlorophenyl)-5-[methyl(2-methylpropanoyl)amino]phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845985
2-[4-[[5-[Acetyl(isopropyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845986
2-[4-[[2-(4-Chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845987
US10717742, Example Ib-173
CID 129028630
US10717742, Example Ib-139
CID 129029125
US10208019, Example 11A-70
CID 134611057
US10208019, Example 2A-23
CID 134611062

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 168678408) is (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is C[C@]12C[C@@H](C(=O)O)N(C(=O)CNC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)[C@@]1(C)C2.
What is the InChIKey of (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is GVEQDADDHCFPOD-NQJMDAOJSA-N. The full InChI is InChI=1S/C40H44ClFN6O6/c1-39-18-33(38(51)52)48(40(39,2)23-39)36(49)19-43-37(50)25-7-9-32-31(16-25)44-34(47(32)20-28-12-15-53-28)21-46-13-10-24(11-14-46)30-4-3-5-35(45-30)54-22-26-6-8-27(41)17-29(26)42/h3-9,16-17,24,28,33H,10-15,18-23H2,1-2H3,(H,43,50)(H,51,52)/t28-,33-,39+,40-/m0/s1.
What are the key properties of (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 759.28 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-2-[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]-1,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 168678408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).