3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C121H93Cl7F9N17O15 — CID 161106392

About 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 161106392) has the molecular formula C121H93Cl7F9N17O15 and a molecular weight of 2444.33 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 161106392
• Molecular Formula: C121H93Cl7F9N17O15
• Molecular Weight: 2444.33 g/mol
• Exact Mass: 2439.47
• IUPAC Name: 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)cnc2c1.COc1ccc2nc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2cnc3cc(C(F)(F)F)ccc3c2)cc1
• InChI: InChI=1S/C32H26ClF3N4O4.C31H26Cl2N4O4.C30H21Cl2F3N4O3.C28H20Cl2F3N5O4/c1-18(19-3-5-20(6-4-19)31(43)37-12-11-30(41)42)40-29(22-13-21-7-9-24(44-2)15-27(21)38-17-22)16-28(39-40)25-14-23(32(34,35)36)8-10-26(25)33;1-18(19-3-5-20(6-4-19)31(40)34-12-11-30(38)39)37-29(17-28(36-37)22-13-23(32)16-24(33)14-22)27-9-7-21-15-25(41-2)8-10-26(21)35-27;31-23-8-6-20(12-24(23)32)26-14-27(21-11-19-5-7-22(30(33,34)35)13-25(19)37-15-21)39(38-26)16-17-1-3-18(4-2-17)29(42)36-10-9-28(40)41;29-18-9-17(10-19(30)11-18)22-13-24(26-35-21-6-5-20(12-23(21)36-26)42-28(31,32)33)38(37-22)14-15-1-3-16(4-2-15)27(41)34-8-7-25(39)40/h3-10,13-18H,11-12H2,1-2H3,(H,37,43)(H,41,42);3-10,13-18H,11-12H2,1-2H3,(H,34,40)(H,38,39);1-8,11-15H,9-10,16H2,(H,36,42)(H,40,41);1-6,9-13H,7-8,14H2,(H,34,41)(H,35,36)(H,39,40)
• InChIKey: UJCLAJYLHHDHIX-UHFFFAOYSA-N
• XLogP: 28.05
• TPSA: 431.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2444.33
LogP ≤ 5	28.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 161106392) is 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)cnc2c1.COc1ccc2nc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2cnc3cc(C(F)(F)F)ccc3c2)cc1.

What is the InChIKey of 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The InChIKey is UJCLAJYLHHDHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N4O4.C31H26Cl2N4O4.C30H21Cl2F3N4O3.C28H20Cl2F3N5O4/c1-18(19-3-5-20(6-4-19)31(43)37-12-11-30(41)42)40-29(22-13-21-7-9-24(44-2)15-27(21)38-17-22)16-28(39-40)25-14-23(32(34,35)36)8-10-26(25)33;1-18(19-3-5-20(6-4-19)31(40)34-12-11-30(38)39)37-29(17-28(36-37)22-13-23(32)16-24(33)14-22)27-9-7-21-15-25(41-2)8-10-26(21)35-27;31-23-8-6-20(12-24(23)32)26-14-27(21-11-19-5-7-22(30(33,34)35)13-25(19)37-15-21)39(38-26)16-17-1-3-18(4-2-17)29(42)36-10-9-28(40)41;29-18-9-17(10-19(30)11-18)22-13-24(26-35-21-6-5-20(12-23(21)36-26)42-28(31,32)33)38(37-22)14-15-1-3-16(4-2-15)27(41)34-8-7-25(39)40/h3-10,13-18H,11-12H2,1-2H3,(H,37,43)(H,41,42);3-10,13-18H,11-12H2,1-2H3,(H,34,40)(H,38,39);1-8,11-15H,9-10,16H2,(H,36,42)(H,40,41);1-6,9-13H,7-8,14H2,(H,34,41)(H,35,36)(H,39,40).

What are the key properties of 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 2444.33 g/mol, XLogP of 28.05, 35 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 161106392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).