[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate

C₇₇H₇₂Br₂Cl₈F₄N₄O₉S — CID 159412020

About [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate

[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate (PubChem CID 159412020) has the molecular formula C₇₇H₇₂Br₂Cl₈F₄N₄O₉S and a molecular weight of 1748.93 g/mol. Its IUPAC name is [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate
• PubChem CID: 159412020
• Molecular Formula: C₇₇H₇₂Br₂Cl₈F₄N₄O₉S
• Molecular Weight: 1748.93 g/mol
• Exact Mass: 1742.08
• IUPAC Name: [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate
• SMILES: BrCC(CBr)OCc1ccccc1.CC1CC(CO)(c2cc(Cl)nc(-c3ccc(F)c(Cl)c3)c2)C1.CC1CC(COS(C)(=O)=O)(c2cc(Cl)nc(-c3ccc(F)c(Cl)c3)c2)C1.COC(=O)C1(c2cc(Cl)nc(-c3ccc(F)c(Cl)c3)c2)CC(C)C1.COC(=O)Cc1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1
• InChI: InChI=1S/C18H18Cl2FNO3S.C18H16Cl2FNO2.C17H16Cl2FNO.C14H10Cl2FNO2.C10H12Br2O/c1-11-8-18(9-11,10-25-26(2,23)24)13-6-16(22-17(20)7-13)12-3-4-15(21)14(19)5-12;1-10-8-18(9-10,17(23)24-2)12-6-15(22-16(20)7-12)11-3-4-14(21)13(19)5-11;1-10-7-17(8-10,9-22)12-5-15(21-16(19)6-12)11-2-3-14(20)13(18)4-11;1-20-14(19)6-8-4-12(18-13(16)5-8)9-2-3-11(17)10(15)7-9;11-6-10(7-12)13-8-9-4-2-1-3-5-9/h3-7,11H,8-10H2,1-2H3;3-7,10H,8-9H2,1-2H3;2-6,10,22H,7-9H2,1H3;2-5,7H,6H2,1H3;1-5,10H,6-8H2
• InChIKey: LORQQKLHOITTFM-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 176.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.93
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate?

The IUPAC name of [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate (CID 159412020) is [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate.

What is the SMILES notation for [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate?

The canonical SMILES for [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate is BrCC(CBr)OCc1ccccc1.CC1CC(CO)(c2cc(Cl)nc(-c3ccc(F)c(Cl)c3)c2)C1.CC1CC(COS(C)(=O)=O)(c2cc(Cl)nc(-c3ccc(F)c(Cl)c3)c2)C1.COC(=O)C1(c2cc(Cl)nc(-c3ccc(F)c(Cl)c3)c2)CC(C)C1.COC(=O)Cc1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.

What is the InChIKey of [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate?

The InChIKey is LORQQKLHOITTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FNO3S.C18H16Cl2FNO2.C17H16Cl2FNO.C14H10Cl2FNO2.C10H12Br2O/c1-11-8-18(9-11,10-25-26(2,23)24)13-6-16(22-17(20)7-13)12-3-4-15(21)14(19)5-12;1-10-8-18(9-10,17(23)24-2)12-6-15(22-16(20)7-12)11-3-4-14(21)13(19)5-11;1-10-7-17(8-10,9-22)12-5-15(21-16(19)6-12)11-2-3-14(20)13(18)4-11;1-20-14(19)6-8-4-12(18-13(16)5-8)9-2-3-11(17)10(15)7-9;11-6-10(7-12)13-8-9-4-2-1-3-5-9/h3-7,11H,8-10H2,1-2H3;3-7,10H,8-9H2,1-2H3;2-6,10,22H,7-9H2,1H3;2-5,7H,6H2,1H3;1-5,10H,6-8H2.

What are the key properties of [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate?

[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate has a molecular weight of 1748.93 g/mol, XLogP of 22.00, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methanol;[1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutyl]methyl methanesulfonate;1,3-dibromopropan-2-yloxymethylbenzene;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]acetate;methyl 1-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 159412020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159412020 — identifiers, structure, computed properties (public domain)

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