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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate

C88H91BrCl2F2N12O19 — CID 160768971

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 160768971) has the molecular formula C88H91BrCl2F2N12O19 and a molecular weight of 1809.57 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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate.

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate
• PubChem CID: 160768971
• Molecular Formula: C88H91BrCl2F2N12O19
• Molecular Weight: 1809.57 g/mol
• Exact Mass: 1806.51
• 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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate
• SMILES: COC(=O)c1ccc(C)c(OC)c1.COC(=O)c1ccc(CBr)c(OC)c1.COC(=O)c1ccc(Cn2cncn2)c(OC)c1.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1On1cncn1.COc1cc(C(=O)O)ccc1Cn1cncn1.COc1ccc(C(O)(CN)C2CC2)nc1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H26ClFN4O5.C17H18ClFN2O2.C12H13N3O3.C11H11N3O3.C10H11BrO3.C10H12O3/c1-37-24-9-10-26(33-27(24)18-3-7-21(30)20(29)13-18)28(36,19-5-6-19)12-11-22(35)17-4-8-23(25(14-17)38-2)39-34-16-31-15-32-34;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;1-17-11-5-9(12(16)18-2)3-4-10(11)6-15-8-13-7-14-15;1-17-10-4-8(11(15)16)2-3-9(10)5-14-7-12-6-13-14;1-13-9-5-7(10(12)14-2)3-4-8(9)6-11;1-7-4-5-8(10(11)13-3)6-9(7)12-2/h3-4,7-10,13-16,19,36H,5-6,11-12H2,1-2H3;2,5-8,11,22H,3-4,9,20H2,1H3;3-5,7-8H,6H2,1-2H3;2-4,6-7H,5H2,1H3,(H,15,16);3-5H,6H2,1-2H3;4-6H,1-3H3
• InChIKey: RZBBXGYYZZYUCW-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 391.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.57
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate?

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 160768971) 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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate.

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate?

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate is COC(=O)c1ccc(C)c(OC)c1.COC(=O)c1ccc(CBr)c(OC)c1.COC(=O)c1ccc(Cn2cncn2)c(OC)c1.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1On1cncn1.COc1cc(C(=O)O)ccc1Cn1cncn1.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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate?

The InChIKey is RZBBXGYYZZYUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O5.C17H18ClFN2O2.C12H13N3O3.C11H11N3O3.C10H11BrO3.C10H12O3/c1-37-24-9-10-26(33-27(24)18-3-7-21(30)20(29)13-18)28(36,19-5-6-19)12-11-22(35)17-4-8-23(25(14-17)38-2)39-34-16-31-15-32-34;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;1-17-11-5-9(12(16)18-2)3-4-10(11)6-15-8-13-7-14-15;1-17-10-4-8(11(15)16)2-3-9(10)5-14-7-12-6-13-14;1-13-9-5-7(10(12)14-2)3-4-8(9)6-11;1-7-4-5-8(10(11)13-3)6-9(7)12-2/h3-4,7-10,13-16,19,36H,5-6,11-12H2,1-2H3;2,5-8,11,22H,3-4,9,20H2,1H3;3-5,7-8H,6H2,1-2H3;2-4,6-7H,5H2,1H3,(H,15,16);3-5H,6H2,1-2H3;4-6H,1-3H3.

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate?

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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 1809.57 g/mol, XLogP of 14.68, 29 rotatable bonds, 4 hydrogen bond donors, and 30 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-4-hydroxy-1-[3-methoxy-4-(1,2,4-triazol-1-yloxy)phenyl]butan-1-one;3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoic acid;methyl 4-(bromomethyl)-3-methoxybenzoate;methyl 3-methoxy-4-methylbenzoate;methyl 3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 160768971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).