N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C32H37FN6O4S — CID 169271343

IUPACN-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
InChIInChI=1S/C32H37FN6O4S/c33-28-12-21(1-2-27(28)25-13-26(40)18-34-17-25)19-38-5-7-39(8-6-38)30-4-3-29(35-36-30)31(41)37-44(42,43)20-32-14-22-9-23(15-32)11-24(10-22)16-32/h1-4,12-13,17-18,22-24,40H,5-11,14-16,19-20H2,(H,37,41)
InChIKeyFYWSJTFILPUQCU-UHFFFAOYSA-N
MW620.75 g/mol
LogP3.98
Rot. Bonds8

About N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169271343) has the molecular formula C32H37FN6O4S and a molecular weight of 620.75 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID169271343
Molecular FormulaC32H37FN6O4S
Molecular Weight620.75 g/mol
Exact Mass620.26
IUPAC NameN-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
InChIInChI=1S/C32H37FN6O4S/c33-28-12-21(1-2-27(28)25-13-26(40)18-34-17-25)19-38-5-7-39(8-6-38)30-4-3-29(35-36-30)31(41)37-44(42,43)20-32-14-22-9-23(15-32)11-24(10-22)16-32/h1-4,12-13,17-18,22-24,40H,5-11,14-16,19-20H2,(H,37,41)
InChIKeyFYWSJTFILPUQCU-UHFFFAOYSA-N
XLogP3.98
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272545
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272867
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271158
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272284
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272184
6-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169270900
N-(1-adamantylmethyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169273289
N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271196
N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272487
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271139
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169272431
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169271343) is N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is FYWSJTFILPUQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O4S/c33-28-12-21(1-2-27(28)25-13-26(40)18-34-17-25)19-38-5-7-39(8-6-38)30-4-3-29(35-36-30)31(41)37-44(42,43)20-32-14-22-9-23(15-32)11-24(10-22)16-32/h1-4,12-13,17-18,22-24,40H,5-11,14-16,19-20H2,(H,37,41).
What are the key properties of N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 620.75 g/mol, XLogP of 3.98, 8 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-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169271343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).