2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate

C105H104Br2ClF17N20O22 — CID 157145406

About 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate

2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate (PubChem CID 157145406) has the molecular formula C105H104Br2ClF17N20O22 and a molecular weight of 2516.33 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate.

Molecular Properties

• Compound Name: 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate
• PubChem CID: 157145406
• Molecular Formula: C105H104Br2ClF17N20O22
• Molecular Weight: 2516.33 g/mol
• Exact Mass: 2512.54
• IUPAC Name: 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate
• SMILES: COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)Nc1ccc(O)cc1C(=O)OC.FC(F)(F)c1cc(CCn2nccn2)cnc1Cl
• InChI: InChI=1S/C30H27BrF5N5O6.C29H25BrF5N5O6.C23H25F4N5O5.C13H19NO5.C10H8ClF3N4/c1-44-15-19(16-45-2)41(28(42)20-5-4-18(31)11-23(20)32)25-13-24(33)26(12-21(25)29(43)46-3)47-27-22(30(34,35)36)10-17(14-37-27)6-9-40-38-7-8-39-40;1-44-14-18(15-45-2)40(27(41)19-4-3-17(30)10-22(19)31)24-12-23(32)25(11-20(24)28(42)43)46-26-21(29(33,34)35)9-16(13-36-26)5-8-39-37-6-7-38-39;1-34-12-15(13-35-2)31-19-10-18(24)20(9-16(19)22(33)36-3)37-21-17(23(25,26)27)8-14(11-28-21)4-7-32-29-5-6-30-32;1-17-7-9(8-18-2)14-12-5-4-10(15)6-11(12)13(16)19-3;11-9-8(10(12,13)14)5-7(6-15-9)1-4-18-16-2-3-17-18/h4-5,7-8,10-14,19H,6,9,15-16H2,1-3H3;3-4,6-7,9-13,18H,5,8,14-15H2,1-2H3,(H,42,43);5-6,8-11,15,31H,4,7,12-13H2,1-3H3;4-6,9,14-15H,7-8H2,1-3H3;2-3,5-6H,1,4H2
• InChIKey: AKQJCKVIBMZTBX-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 477.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 48
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2516.33
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate?

The IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate (CID 157145406) is 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate.

What is the SMILES notation for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate?

The canonical SMILES for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate is COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)Nc1ccc(O)cc1C(=O)OC.FC(F)(F)c1cc(CCn2nccn2)cnc1Cl.

What is the InChIKey of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate?

The InChIKey is AKQJCKVIBMZTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF5N5O6.C29H25BrF5N5O6.C23H25F4N5O5.C13H19NO5.C10H8ClF3N4/c1-44-15-19(16-45-2)41(28(42)20-5-4-18(31)11-23(20)32)25-13-24(33)26(12-21(25)29(43)46-3)47-27-22(30(34,35)36)10-17(14-37-27)6-9-40-38-7-8-39-40;1-44-14-18(15-45-2)40(27(41)19-4-3-17(30)10-22(19)31)24-12-23(32)25(11-20(24)28(42)43)46-26-21(29(33,34)35)9-16(13-36-26)5-8-39-37-6-7-38-39;1-34-12-15(13-35-2)31-19-10-18(24)20(9-16(19)22(33)36-3)37-21-17(23(25,26)27)8-14(11-28-21)4-7-32-29-5-6-30-32;1-17-7-9(8-18-2)14-12-5-4-10(15)6-11(12)13(16)19-3;11-9-8(10(12,13)14)5-7(6-15-9)1-4-18-16-2-3-17-18/h4-5,7-8,10-14,19H,6,9,15-16H2,1-3H3;3-4,6-7,9-13,18H,5,8,14-15H2,1-2H3,(H,42,43);5-6,8-11,15,31H,4,7,12-13H2,1-3H3;4-6,9,14-15H,7-8H2,1-3H3;2-3,5-6H,1,4H2.

What are the key properties of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate?

2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate has a molecular weight of 2516.33 g/mol, XLogP of 19.20, 48 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate is sourced from PubChem (CID 157145406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).