2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate

C86H88BrCl2F10N3O23 — CID 158390300

About 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate

2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 158390300) has the molecular formula C86H88BrCl2F10N3O23 and a molecular weight of 1872.44 g/mol. Its IUPAC name is 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate
• PubChem CID: 158390300
• Molecular Formula: C86H88BrCl2F10N3O23
• Molecular Weight: 1872.44 g/mol
• Exact Mass: 1869.42
• IUPAC Name: 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(O)c(OC)c1.COC(=O)c1ccc(OC(C)(F)F)c(OC)c1.COC(=O)c1ccc(OC(F)(F)CBr)c(OC)c1.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OC(C)(F)F.COc1cc(C(=O)O)ccc1OC(C)(F)F.COc1ccc(C(O)(CN)C2CC2)nc1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H27ClF3NO5.C17H18ClFN2O2.C11H11BrF2O4.C11H12F2O4.C10H10F2O4.C9H10O4/c1-27(31,32)38-22-9-5-16(15-24(22)37-3)21(34)12-13-28(35,18-6-7-18)25-11-10-23(36-2)26(33-25)17-4-8-20(30)19(29)14-17;1-23-14-6-7-15(17(22,9-20)11-3-4-11)21-16(14)10-2-5-13(19)12(18)8-10;1-16-9-5-7(10(15)17-2)3-4-8(9)18-11(13,14)6-12;1-11(12,13)17-8-5-4-7(10(14)16-3)6-9(8)15-2;1-10(11,12)16-7-4-3-6(9(13)14)5-8(7)15-2;1-12-8-5-6(9(11)13-2)3-4-7(8)10/h4-5,8-11,14-15,18,35H,6-7,12-13H2,1-3H3;2,5-8,11,22H,3-4,9,20H2,1H3;3-5H,6H2,1-2H3;4-6H,1-3H3;3-5H,1-2H3,(H,13,14);3-5,10H,1-2H3
• InChIKey: GWWKOMYHTDBBAP-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 347.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.44
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate?

The IUPAC name of 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate (CID 158390300) is 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate.

What is the SMILES notation for 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate?

The canonical SMILES for 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate is COC(=O)c1ccc(O)c(OC)c1.COC(=O)c1ccc(OC(C)(F)F)c(OC)c1.COC(=O)c1ccc(OC(F)(F)CBr)c(OC)c1.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OC(C)(F)F.COc1cc(C(=O)O)ccc1OC(C)(F)F.COc1ccc(C(O)(CN)C2CC2)nc1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate?

The InChIKey is GWWKOMYHTDBBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3NO5.C17H18ClFN2O2.C11H11BrF2O4.C11H12F2O4.C10H10F2O4.C9H10O4/c1-27(31,32)38-22-9-5-16(15-24(22)37-3)21(34)12-13-28(35,18-6-7-18)25-11-10-23(36-2)26(33-25)17-4-8-20(30)19(29)14-17;1-23-14-6-7-15(17(22,9-20)11-3-4-11)21-16(14)10-2-5-13(19)12(18)8-10;1-16-9-5-7(10(15)17-2)3-4-8(9)18-11(13,14)6-12;1-11(12,13)17-8-5-4-7(10(14)16-3)6-9(8)15-2;1-10(11,12)16-7-4-3-6(9(13)14)5-8(7)15-2;1-12-8-5-6(9(11)13-2)3-4-7(8)10/h4-5,8-11,14-15,18,35H,6-7,12-13H2,1-3H3;2,5-8,11,22H,3-4,9,20H2,1H3;3-5H,6H2,1-2H3;4-6H,1-3H3;3-5H,1-2H3,(H,13,14);3-5,10H,1-2H3.

What are the key properties of 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate?

2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 1872.44 g/mol, XLogP of 18.81, 31 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-cyclopropylethanol;4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one;4-(1,1-difluoroethoxy)-3-methoxybenzoic acid;methyl 4-(2-bromo-1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-(1,1-difluoroethoxy)-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 158390300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).