N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C34H38F3N5O5S — CID 169271158

IUPACN-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cccc(O)c4)c3)CC2)nn1
InChIInChI=1S/C34H38F3N5O5S/c35-34(36,37)47-29-14-25(13-27(16-29)26-2-1-3-28(43)15-26)20-41-6-8-42(9-7-41)31-5-4-30(38-39-31)32(44)40-48(45,46)21-33-17-22-10-23(18-33)12-24(11-22)19-33/h1-5,13-16,22-24,43H,6-12,17-21H2,(H,40,44)
InChIKeyNINARWALOOSVBE-UHFFFAOYSA-N
MW685.77 g/mol
LogP5.35
Rot. Bonds9

About N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169271158) has the molecular formula C34H38F3N5O5S and a molecular weight of 685.77 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID169271158
Molecular FormulaC34H38F3N5O5S
Molecular Weight685.77 g/mol
Exact Mass685.25
IUPAC NameN-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cccc(O)c4)c3)CC2)nn1
InChIInChI=1S/C34H38F3N5O5S/c35-34(36,37)47-29-14-25(13-27(16-29)26-2-1-3-28(43)15-26)20-41-6-8-42(9-7-41)31-5-4-30(38-39-31)32(44)40-48(45,46)21-33-17-22-10-23(18-33)12-24(11-22)19-33/h1-5,13-16,22-24,43H,6-12,17-21H2,(H,40,44)
InChIKeyNINARWALOOSVBE-UHFFFAOYSA-N
XLogP5.35
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271139
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272867
6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271222
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271343
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272033
6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064460
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272184
N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271196
6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271345
N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272545
6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272546

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169271158) is N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cccc(O)c4)c3)CC2)nn1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is NINARWALOOSVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N5O5S/c35-34(36,37)47-29-14-25(13-27(16-29)26-2-1-3-28(43)15-26)20-41-6-8-42(9-7-41)31-5-4-30(38-39-31)32(44)40-48(45,46)21-33-17-22-10-23(18-33)12-24(11-22)19-33/h1-5,13-16,22-24,43H,6-12,17-21H2,(H,40,44).
What are the key properties of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 685.77 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169271158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).