bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol

C113H95Cl5F2N22O6S5 — CID 159973422

IUPACbis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol
SMILESCC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C3CNC3)c(-c3ncc[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C3CNC3)c(-c3ncc[nH]3)s2)ccn1.COc1cc(C(O)c2cc(-c3ccnc(Cl)c3)sc2-c2ncc[nH]2)c(F)cc1Cl.OC(c1cc(-c2ccncc2)sc1C1=NN=CC1)c1c(F)cccc1Cl.OC(c1ccccc1-c1cccnc1)c1cc(-c2ccncc2)sc1C1=NN=CC1
InChIInChI=1S/2C25H25ClN6OS.C24H18N4OS.C20H14Cl2FN3O2S.C19H13ClFN3OS/c2*1-15(33)31-22-11-17(7-8-28-22)21-12-20(24(34-21)25-29-9-10-30-25)23(32(2)19-13-27-14-19)16-3-5-18(26)6-4-16;29-23(19-6-2-1-5-18(19)17-4-3-10-26-15-17)20-14-22(16-7-11-25-12-8-16)30-24(20)21-9-13-27-28-21;1-28-15-7-11(14(23)9-13(15)21)18(27)12-8-16(10-2-3-24-17(22)6-10)29-19(12)20-25-4-5-26-20;20-13-2-1-3-14(21)17(13)18(25)12-10-16(11-4-7-22-8-5-11)26-19(12)15-6-9-23-24-15/h2*3-12,19,23,27H,13-14H2,1-2H3,(H,29,30)(H,28,31,33);1-8,10-15,23,29H,9H2;2-9,18,27H,1H3,(H,25,26);1-5,7-10,18,25H,6H2
InChIKeyOEVRDAKDRQQSJA-UHFFFAOYSA-N
MW2232.75 g/mol
LogP25.34
Rot. Bonds28

About bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol

bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol (PubChem CID 159973422) has the molecular formula C113H95Cl5F2N22O6S5 and a molecular weight of 2232.75 g/mol. Its IUPAC name is bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol.

Molecular Properties

Compound Namebis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol
PubChem CID159973422
Molecular FormulaC113H95Cl5F2N22O6S5
Molecular Weight2232.75 g/mol
Exact Mass2228.48
IUPAC Namebis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol
SMILESCC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C3CNC3)c(-c3ncc[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C3CNC3)c(-c3ncc[nH]3)s2)ccn1.COc1cc(C(O)c2cc(-c3ccnc(Cl)c3)sc2-c2ncc[nH]2)c(F)cc1Cl.OC(c1cc(-c2ccncc2)sc1C1=NN=CC1)c1c(F)cccc1Cl.OC(c1ccccc1-c1cccnc1)c1cc(-c2ccncc2)sc1C1=NN=CC1
InChIInChI=1S/2C25H25ClN6OS.C24H18N4OS.C20H14Cl2FN3O2S.C19H13ClFN3OS/c2*1-15(33)31-22-11-17(7-8-28-22)21-12-20(24(34-21)25-29-9-10-30-25)23(32(2)19-13-27-14-19)16-3-5-18(26)6-4-16;29-23(19-6-2-1-5-18(19)17-4-3-10-26-15-17)20-14-22(16-7-11-25-12-8-16)30-24(20)21-9-13-27-28-21;1-28-15-7-11(14(23)9-13(15)21)18(27)12-8-16(10-2-3-24-17(22)6-10)29-19(12)20-25-4-5-26-20;20-13-2-1-3-14(21)17(13)18(25)12-10-16(11-4-7-22-8-5-11)26-19(12)15-6-9-23-24-15/h2*3-12,19,23,27H,13-14H2,1-2H3,(H,29,30)(H,28,31,33);1-8,10-15,23,29H,9H2;2-9,18,27H,1H3,(H,25,26);1-5,7-10,18,25H,6H2
InChIKeyOEVRDAKDRQQSJA-UHFFFAOYSA-N
XLogP25.34
TPSA371.48 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002232.75
LogP ≤ 525.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol with MolForge

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Related Compounds

1-(4-chlorophenyl)-1-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]-N,N-dimethylmethanamine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(4-methoxy-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
CID 157483872
(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol;N-[4-[4-[(4-chlorophenyl)-[(3S)-3-ethylpyrrolidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2,5-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
CID 157663970
(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol;(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;N-[4-[4-[(4-chlorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoronaphthalen-1-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol
CID 157823134
N-[4-[4-[amino-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(2-chloro-4-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-chloro-4-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(2-fluoro-5-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
CID 159830811
(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol;N-[4-[4-[(4-chlorophenyl)-[3-(methylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[3-isocyano-4-[naphthalen-2-yl(piperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridazine;[5-phenyl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-quinolin-2-ylmethanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinoxalin-5-ylmethanol
CID 161254952
[5-(2-aminopyrimidin-4-yl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol;(4-chlorophenyl)-[5-(3-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(4-chlorophenyl)-[5-(2-fluoro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(4-chlorophenyl)-[5-(3-fluoro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-(2-methoxy-4-pyridinyl)thiophen-3-yl]methanol
CID 161914179

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol?
The IUPAC name of bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol (CID 159973422) is bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol.
What is the SMILES notation for bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol?
The canonical SMILES for bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol is CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C3CNC3)c(-c3ncc[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C3CNC3)c(-c3ncc[nH]3)s2)ccn1.COc1cc(C(O)c2cc(-c3ccnc(Cl)c3)sc2-c2ncc[nH]2)c(F)cc1Cl.OC(c1cc(-c2ccncc2)sc1C1=NN=CC1)c1c(F)cccc1Cl.OC(c1ccccc1-c1cccnc1)c1cc(-c2ccncc2)sc1C1=NN=CC1.
What is the InChIKey of bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol?
The InChIKey is OEVRDAKDRQQSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25ClN6OS.C24H18N4OS.C20H14Cl2FN3O2S.C19H13ClFN3OS/c2*1-15(33)31-22-11-17(7-8-28-22)21-12-20(24(34-21)25-29-9-10-30-25)23(32(2)19-13-27-14-19)16-3-5-18(26)6-4-16;29-23(19-6-2-1-5-18(19)17-4-3-10-26-15-17)20-14-22(16-7-11-25-12-8-16)30-24(20)21-9-13-27-28-21;1-28-15-7-11(14(23)9-13(15)21)18(27)12-8-16(10-2-3-24-17(22)6-10)29-19(12)20-25-4-5-26-20;20-13-2-1-3-14(21)17(13)18(25)12-10-16(11-4-7-22-8-5-11)26-19(12)15-6-9-23-24-15/h2*3-12,19,23,27H,13-14H2,1-2H3,(H,29,30)(H,28,31,33);1-8,10-15,23,29H,9H2;2-9,18,27H,1H3,(H,25,26);1-5,7-10,18,25H,6H2.
What are the key properties of bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol?
bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol has a molecular weight of 2232.75 g/mol, XLogP of 25.34, 28 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-[4-[[azetidin-3-yl(methyl)amino]-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide);(4-chloro-2-fluoro-5-methoxyphenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol;(2-chloro-6-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(2-pyridin-3-ylphenyl)methanol is sourced from PubChem (CID 159973422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).