1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol

C89H72Cl2FN15O6S4 — CID 159901747

About 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol

1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol (PubChem CID 159901747) has the molecular formula C89H72Cl2FN15O6S4 and a molecular weight of 1665.83 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol.

Molecular Properties

• Compound Name: 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol
• PubChem CID: 159901747
• Molecular Formula: C89H72Cl2FN15O6S4
• Molecular Weight: 1665.83 g/mol
• Exact Mass: 1663.40
• IUPAC Name: 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol
• SMILES: CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(C)(F)C3)c(-c3ncn[nH]3)s2)ccn1.OC(c1ccc(-c2cccnc2)cc1)c1cc(-c2ccncc2)sc1C1=NN=CC1.OC(c1ccc2c(c1)OCCO2)c1cc(-c2ccncc2)sc1-c1ncc[nH]1.OC(c1ccccc1Cl)c1cc(-c2ccncc2)sc1C1=NN=CC1
• InChI: InChI=1S/C25H23ClFN5OS.C24H18N4OS.C21H17N3O3S.C19H14ClN3OS/c1-15(33)9-19-10-17(7-8-28-19)21-11-20(23(34-21)24-29-14-30-31-24)22(32-12-25(2,27)13-32)16-3-5-18(26)6-4-16;29-23(18-5-3-16(4-6-18)19-2-1-10-26-15-19)20-14-22(17-7-11-25-12-8-17)30-24(20)21-9-13-27-28-21;25-19(14-1-2-16-17(11-14)27-10-9-26-16)15-12-18(13-3-5-22-6-4-13)28-20(15)21-23-7-8-24-21;20-15-4-2-1-3-13(15)18(24)14-11-17(12-5-8-21-9-6-12)25-19(14)16-7-10-22-23-16/h3-8,10-11,14,22H,9,12-13H2,1-2H3,(H,29,30,31);1-8,10-15,23,29H,9H2;1-8,11-12,19,25H,9-10H2,(H,23,24);1-6,8-11,18,24H,7H2
• InChIKey: NWAWFRNRYYZSHV-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 283.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1665.83
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol?

The IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol (CID 159901747) is 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol.

What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol?

The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol is CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(C)(F)C3)c(-c3ncn[nH]3)s2)ccn1.OC(c1ccc(-c2cccnc2)cc1)c1cc(-c2ccncc2)sc1C1=NN=CC1.OC(c1ccc2c(c1)OCCO2)c1cc(-c2ccncc2)sc1-c1ncc[nH]1.OC(c1ccccc1Cl)c1cc(-c2ccncc2)sc1C1=NN=CC1.

What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol?

The InChIKey is NWAWFRNRYYZSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5OS.C24H18N4OS.C21H17N3O3S.C19H14ClN3OS/c1-15(33)9-19-10-17(7-8-28-19)21-11-20(23(34-21)24-29-14-30-31-24)22(32-12-25(2,27)13-32)16-3-5-18(26)6-4-16;29-23(18-5-3-16(4-6-18)19-2-1-10-26-15-19)20-14-22(17-7-11-25-12-8-17)30-24(20)21-9-13-27-28-21;25-19(14-1-2-16-17(11-14)27-10-9-26-16)15-12-18(13-3-5-22-6-4-13)28-20(15)21-23-7-8-24-21;20-15-4-2-1-3-13(15)18(24)14-11-17(12-5-8-21-9-6-12)25-19(14)16-7-10-22-23-16/h3-8,10-11,14,22H,9,12-13H2,1-2H3,(H,29,30,31);1-8,10-15,23,29H,9H2;1-8,11-12,19,25H,9-10H2,(H,23,24);1-6,8-11,18,24H,7H2.

What are the key properties of 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol?

1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol has a molecular weight of 1665.83 g/mol, XLogP of 19.42, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-chlorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol is sourced from PubChem (CID 159901747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).