5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

C57H62Cl2F8N6O8 — CID 157378365

IUPAC5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.Cc1ccc(NCc2cnc(Oc3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc3F)c(C(F)(F)F)c2)c(Cl)n1
InChIInChI=1S/C31H33ClF4N4O4.C26H29ClF4N2O4/c1-16(2)40(29(41)20-8-5-17(3)6-9-20)25-13-23(33)26(12-21(25)30(42)43)44-28-22(31(34,35)36)11-19(15-38-28)14-37-24-10-7-18(4)39-27(24)32;1-14(2)33(24(34)17-7-5-15(3)6-8-17)21-11-20(28)22(10-18(21)25(35)36-4)37-23-19(26(29,30)31)9-16(12-27)13-32-23/h7,10-13,15-17,20,37H,5-6,8-9,14H2,1-4H3,(H,42,43);9-11,13-15,17H,5-8,12H2,1-4H3
InChIKeyBKOVHCXYANHRKJ-UHFFFAOYSA-N
MW1182.05 g/mol
LogP15.39
Rot. Bonds16

About 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (PubChem CID 157378365) has the molecular formula C57H62Cl2F8N6O8 and a molecular weight of 1182.05 g/mol. Its IUPAC name is 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.

Molecular Properties

Compound Name5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
PubChem CID157378365
Molecular FormulaC57H62Cl2F8N6O8
Molecular Weight1182.05 g/mol
Exact Mass1180.39
IUPAC Name5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.Cc1ccc(NCc2cnc(Oc3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc3F)c(C(F)(F)F)c2)c(Cl)n1
InChIInChI=1S/C31H33ClF4N4O4.C26H29ClF4N2O4/c1-16(2)40(29(41)20-8-5-17(3)6-9-20)25-13-23(33)26(12-21(25)30(42)43)44-28-22(31(34,35)36)11-19(15-38-28)14-37-24-10-7-18(4)39-27(24)32;1-14(2)33(24(34)17-7-5-15(3)6-8-17)21-11-20(28)22(10-18(21)25(35)36-4)37-23-19(26(29,30)31)9-16(12-27)13-32-23/h7,10-13,15-17,20,37H,5-6,8-9,14H2,1-4H3,(H,42,43);9-11,13-15,17H,5-8,12H2,1-4H3
InChIKeyBKOVHCXYANHRKJ-UHFFFAOYSA-N
XLogP15.39
TPSA173.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.05
LogP ≤ 515.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[Isopropyl-(4-methylbenzoyl)amino]-5-[[5-[(3-pyridylamino)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772786
5-[[5-[[(2-Chloro-4-pyridyl)amino]methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49773096
5-[[5-[[(5-Chloro-2-pyridyl)amino]methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49773108
5-[[5-[[(2-Chloro-3-pyridyl)amino]methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49773110
2-[Isopropyl-(4-methylbenzoyl)amino]-5-[[5-[[(6-morpholino-3-pyridyl)amino]methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49773112
5-[[5-[[(6-Chloro-3-pyridyl)amino]methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49773124
2-[Isopropyl-(4-methylbenzoyl)amino]-5-[[5-[[(2-methyl-4-quinolyl)amino]methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49773126
2-[Isopropyl-(4-methylbenzoyl)amino]-5-[[5-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49773128
4-Fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 25187838
2-[(5-Chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 42597644
2-[(5-Chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 42599568
2-[(5-Chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 42599569

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The IUPAC name of 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (CID 157378365) is 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.
What is the SMILES notation for 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The canonical SMILES for 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.Cc1ccc(NCc2cnc(Oc3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc3F)c(C(F)(F)F)c2)c(Cl)n1.
What is the InChIKey of 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The InChIKey is BKOVHCXYANHRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF4N4O4.C26H29ClF4N2O4/c1-16(2)40(29(41)20-8-5-17(3)6-9-20)25-13-23(33)26(12-21(25)30(42)43)44-28-22(31(34,35)36)11-19(15-38-28)14-37-24-10-7-18(4)39-27(24)32;1-14(2)33(24(34)17-7-5-15(3)6-8-17)21-11-20(28)22(10-18(21)25(35)36-4)37-23-19(26(29,30)31)9-16(12-27)13-32-23/h7,10-13,15-17,20,37H,5-6,8-9,14H2,1-4H3,(H,42,43);9-11,13-15,17H,5-8,12H2,1-4H3.
What are the key properties of 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate has a molecular weight of 1182.05 g/mol, XLogP of 15.39, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[(2-chloro-6-methyl-3-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 157378365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).