2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate

C102H98Cl4F8N16O21 — CID 167538458

IUPAC2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1.COC(=O)C1CCNCC1.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C26H25ClF2N4O5.2C25H23ClF2N4O5.C19H14ClF2N3O4.C7H13NO2/c1-32-19(17-6-7-20(37-2)22(29)21(17)28)13-30-23(32)24(34)31-15-4-5-16(18(27)12-15)25(35)33-10-8-14(9-11-33)26(36)38-3;2*1-31-18(16-5-6-19(37-2)21(28)20(16)27)12-29-22(31)23(33)30-14-3-4-15(17(26)11-14)24(34)32-9-7-13(8-10-32)25(35)36;1-25-13(11-5-6-14(29-2)16(22)15(11)21)8-23-17(25)18(26)24-9-3-4-10(19(27)28)12(20)7-9;1-10-7(9)6-2-4-8-5-3-6/h4-7,12-14H,8-11H2,1-3H3,(H,31,34);2*3-6,11-13H,7-10H2,1-2H3,(H,30,33)(H,35,36);3-8H,1-2H3,(H,24,26)(H,27,28);6,8H,2-5H2,1H3
InChIKeyAVZDBCITWAZYME-UHFFFAOYSA-N
MW2177.79 g/mol
LogP16.87
Rot. Bonds24

About 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate

2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate (PubChem CID 167538458) has the molecular formula C102H98Cl4F8N16O21 and a molecular weight of 2177.79 g/mol. Its IUPAC name is 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate.

Molecular Properties

Compound Name2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
PubChem CID167538458
Molecular FormulaC102H98Cl4F8N16O21
Molecular Weight2177.79 g/mol
Exact Mass2174.57
IUPAC Name2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1.COC(=O)C1CCNCC1.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C26H25ClF2N4O5.2C25H23ClF2N4O5.C19H14ClF2N3O4.C7H13NO2/c1-32-19(17-6-7-20(37-2)22(29)21(17)28)13-30-23(32)24(34)31-15-4-5-16(18(27)12-15)25(35)33-10-8-14(9-11-33)26(36)38-3;2*1-31-18(16-5-6-19(37-2)21(28)20(16)27)12-29-22(31)23(33)30-14-3-4-15(17(26)11-14)24(34)32-9-7-13(8-10-32)25(35)36;1-25-13(11-5-6-14(29-2)16(22)15(11)21)8-23-17(25)18(26)24-9-3-4-10(19(27)28)12(20)7-9;1-10-7(9)6-2-4-8-5-3-6/h4-7,12-14H,8-11H2,1-3H3,(H,31,34);2*3-6,11-13H,7-10H2,1-2H3,(H,30,33)(H,35,36);3-8H,1-2H3,(H,24,26)(H,27,28);6,8H,2-5H2,1H3
InChIKeyAVZDBCITWAZYME-UHFFFAOYSA-N
XLogP16.87
TPSA462.06 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002177.79
LogP ≤ 516.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate with MolForge

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Related Compounds

1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 156807645
N-[4-[4-(3-carbamoylpyrrolidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
CID 156807718
N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 166627231
N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 166634621
3-[[1-[2-Chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 156807853
4-[1-[2-Chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidine-4-carbonyl]piperazine-2-carboxylic acid
CID 153612178
N-[[1-[2-chloro-4-[[3-(4-ethoxy-2,3-difluorophenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 153612214
1-[2-Chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidine-4-carboxylic acid
CID 153612255
1-[2-[4-[2-Chloro-4-[[3-(4-ethoxy-2,3-difluorophenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 153613383
1-[2-[4-[2-Chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154943320
1-[2-[4-[2-Chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 154943981
N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The IUPAC name of 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate (CID 167538458) is 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate.
What is the SMILES notation for 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The canonical SMILES for 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1.COC(=O)C1CCNCC1.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The InChIKey is AVZDBCITWAZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O5.2C25H23ClF2N4O5.C19H14ClF2N3O4.C7H13NO2/c1-32-19(17-6-7-20(37-2)22(29)21(17)28)13-30-23(32)24(34)31-15-4-5-16(18(27)12-15)25(35)33-10-8-14(9-11-33)26(36)38-3;2*1-31-18(16-5-6-19(37-2)21(28)20(16)27)12-29-22(31)23(33)30-14-3-4-15(17(26)11-14)24(34)32-9-7-13(8-10-32)25(35)36;1-25-13(11-5-6-14(29-2)16(22)15(11)21)8-23-17(25)18(26)24-9-3-4-10(19(27)28)12(20)7-9;1-10-7(9)6-2-4-8-5-3-6/h4-7,12-14H,8-11H2,1-3H3,(H,31,34);2*3-6,11-13H,7-10H2,1-2H3,(H,30,33)(H,35,36);3-8H,1-2H3,(H,24,26)(H,27,28);6,8H,2-5H2,1H3.
What are the key properties of 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate has a molecular weight of 2177.79 g/mol, XLogP of 16.87, 24 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoic acid;bis(1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid);methyl 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate is sourced from PubChem (CID 167538458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).