(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol

C19H14ClFN4O2S — CID 90320768

IUPAC(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol
SMILESCOc1cc(C(O)c2cc(-c3ccnnc3)sc2-c2ncc[nH]2)c(F)cc1Cl
InChIInChI=1S/C19H14ClFN4O2S/c1-27-15-6-11(14(21)8-13(15)20)17(26)12-7-16(10-2-3-24-25-9-10)28-18(12)19-22-4-5-23-19/h2-9,17,26H,1H3,(H,22,23)
InChIKeyCJHGQIGVTNQSJG-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.48
Rot. Bonds5

About (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-pyridazin-4-ylthiophen-3-yl]methanol (PubChem CID 90320768) has the molecular formula C19H14ClFN4O2S and a molecular weight of 416.87 g/mol. Its IUPAC name is (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol.

Molecular Properties

Compound Name(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol
PubChem CID90320768
Molecular FormulaC19H14ClFN4O2S
Molecular Weight416.87 g/mol
Exact Mass416.05
IUPAC Name(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol
SMILESCOc1cc(C(O)c2cc(-c3ccnnc3)sc2-c2ncc[nH]2)c(F)cc1Cl
InChIInChI=1S/C19H14ClFN4O2S/c1-27-15-6-11(14(21)8-13(15)20)17(26)12-7-16(10-2-3-24-25-9-10)28-18(12)19-22-4-5-23-19/h2-9,17,26H,1H3,(H,22,23)
InChIKeyCJHGQIGVTNQSJG-UHFFFAOYSA-N
XLogP4.48
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(3-methoxy-5-methylsulfinylthiophen-2-yl)-1H-imidazole
CID 70419813
(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methoxyphenyl)methanol
CID 82772510
(5-chloro-2-methoxyphenyl)-(2,4,5-trifluorophenyl)methanol
CID 103303352
2-(4-chloro-2-fluoro-5-methoxyphenyl)propanoic acid
CID 83895316
2-(5-fluoro-2-methoxyphenyl)-1H-imidazole
CID 55254368
(5-chloro-2-fluorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanol
CID 61080574
[2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol
CID 88587657
(2-fluoro-4-methoxyphenyl)-pyridazin-4-ylmethanol
CID 103397496
(3-chloro-4-methylphenyl)-(2-fluoro-4,5-dimethoxyphenyl)methanol
CID 63194903
(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol
CID 88589292
[4-(1H-imidazol-2-yl)phenyl]-(2-methoxy-3-pyridinyl)methanol
CID 70471631

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol?
The IUPAC name of (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol (CID 90320768) is (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol.
What is the SMILES notation for (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol?
The canonical SMILES for (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol is COc1cc(C(O)c2cc(-c3ccnnc3)sc2-c2ncc[nH]2)c(F)cc1Cl.
What is the InChIKey of (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol?
The InChIKey is CJHGQIGVTNQSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S/c1-27-15-6-11(14(21)8-13(15)20)17(26)12-7-16(10-2-3-24-25-9-10)28-18(12)19-22-4-5-23-19/h2-9,17,26H,1H3,(H,22,23).
What are the key properties of (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-pyridazin-4-ylthiophen-3-yl]methanol has a molecular weight of 416.87 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol is sourced from PubChem (CID 90320768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).