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[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol

C22H25F3N6O — CID 134391222

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(NC4CCC(C(F)(F)F)CC4)nn3)nc2CO)cn1
InChIInChI=1S/C22H25F3N6O/c1-13-9-18(17-7-8-20(19(11-32)28-17)31-10-14(2)26-12-31)29-30-21(13)27-16-5-3-15(4-6-16)22(23,24)25/h7-10,12,15-16,32H,3-6,11H2,1-2H3,(H,27,30)
InChIKeyWGGTZNMLCJALQW-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.37
Rot. Bonds5

About [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol

[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (PubChem CID 134391222) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
PubChem CID134391222
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(NC4CCC(C(F)(F)F)CC4)nn3)nc2CO)cn1
InChIInChI=1S/C22H25F3N6O/c1-13-9-18(17-7-8-20(19(11-32)28-17)31-10-14(2)26-12-31)29-30-21(13)27-16-5-3-15(4-6-16)22(23,24)25/h7-10,12,15-16,32H,3-6,11H2,1-2H3,(H,27,30)
InChIKeyWGGTZNMLCJALQW-UHFFFAOYSA-N
XLogP4.37
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The IUPAC name of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (CID 134391222) is [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The canonical SMILES for [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is Cc1cn(-c2ccc(-c3cc(C)c(NC4CCC(C(F)(F)F)CC4)nn3)nc2CO)cn1.
What is the InChIKey of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The InChIKey is WGGTZNMLCJALQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-13-9-18(17-7-8-20(19(11-32)28-17)31-10-14(2)26-12-31)29-30-21(13)27-16-5-3-15(4-6-16)22(23,24)25/h7-10,12,15-16,32H,3-6,11H2,1-2H3,(H,27,30).
What are the key properties of [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol has a molecular weight of 446.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 134391222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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