[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C52H54BCl3F2N6O6 — CID 159268188

IUPAC[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C.CN1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.CN1CCN(C(=O)c2cc(Cl)cc(Cl)n2)CC1
InChIInChI=1S/C23H21ClFN3O2.C18H20BFO3.C11H13Cl2N3O/c1-27-10-12-28(13-11-27)23(29)22-15-17(24)14-21(26-22)16-2-6-19(7-3-16)30-20-8-4-18(25)5-9-20;1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16;1-15-2-4-16(5-3-15)11(17)9-6-8(12)7-10(13)14-9/h2-9,14-15H,10-13H2,1H3;5-12H,1-4H3;6-7H,2-5H2,1H3
InChIKeyKXJIRIMEXMHPAO-UHFFFAOYSA-N
MW1014.21 g/mol
LogP10.41
Rot. Bonds8

About [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159268188) has the molecular formula C52H54BCl3F2N6O6 and a molecular weight of 1014.21 g/mol. Its IUPAC name is [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID159268188
Molecular FormulaC52H54BCl3F2N6O6
Molecular Weight1014.21 g/mol
Exact Mass1012.32
IUPAC Name[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C.CN1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.CN1CCN(C(=O)c2cc(Cl)cc(Cl)n2)CC1
InChIInChI=1S/C23H21ClFN3O2.C18H20BFO3.C11H13Cl2N3O/c1-27-10-12-28(13-11-27)23(29)22-15-17(24)14-21(26-22)16-2-6-19(7-3-16)30-20-8-4-18(25)5-9-20;1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16;1-15-2-4-16(5-3-15)11(17)9-6-8(12)7-10(13)14-9/h2-9,14-15H,10-13H2,1H3;5-12H,1-4H3;6-7H,2-5H2,1H3
InChIKeyKXJIRIMEXMHPAO-UHFFFAOYSA-N
XLogP10.41
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.21
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

[4-Chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 118343443
Tert-butyl 4-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazine-1-carboxylate
CID 118343569
[4-[2-[4-(2H-azirin-3-yl)phenyl]ethyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
CID 123174340
2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 158303729
[6-(2-Chloro-3-methylphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-(3-chloro-4-methylphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[4-(dimethylamino)phenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-(3-fluoro-5-methylphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-[6-(3-phenylphenyl)-2-pyridinyl]methanone
CID 159674606
4-[3-[1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 176127278
4-[4-[(2S,5S)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 176127414
4-[4-[1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 176590671
4-[4-[(2R,5R)-1-acetyl-5-(fluoromethyl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-6-chloro-2-pyridinyl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 176590906
6-(2-chlorophenyl)-4-[1-[6-(2-chlorophenyl)pyridine-2-carbonyl]-4-(4-methylphenoxy)piperidin-2-yl]-N,N-diethylpyridine-2-carboxamide
CID 143311251
carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 157213656
carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 157328759

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159268188) is [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C.CN1CCN(C(=O)c2cc(Cl)cc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.CN1CCN(C(=O)c2cc(Cl)cc(Cl)n2)CC1.
What is the InChIKey of [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KXJIRIMEXMHPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2.C18H20BFO3.C11H13Cl2N3O/c1-27-10-12-28(13-11-27)23(29)22-15-17(24)14-21(26-22)16-2-6-19(7-3-16)30-20-8-4-18(25)5-9-20;1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16;1-15-2-4-16(5-3-15)11(17)9-6-8(12)7-10(13)14-9/h2-9,14-15H,10-13H2,1H3;5-12H,1-4H3;6-7H,2-5H2,1H3.
What are the key properties of [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1014.21 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159268188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).