N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C35H40FN5O5S — CID 169271196

IUPACN-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2F)c1
InChIInChI=1S/C35H40FN5O5S/c1-2-46-28-5-3-4-26(17-28)29-7-6-27(18-30(29)36)34(43)41-12-10-40(11-13-41)32-9-8-31(37-38-32)33(42)39-47(44,45)22-35-19-23-14-24(20-35)16-25(15-23)21-35/h3-9,17-18,23-25H,2,10-16,19-22H2,1H3,(H,39,42)
InChIKeyNJSKBUJBSNWVKD-UHFFFAOYSA-N
MW661.80 g/mol
LogP4.92
Rot. Bonds9

About N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169271196) has the molecular formula C35H40FN5O5S and a molecular weight of 661.80 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID169271196
Molecular FormulaC35H40FN5O5S
Molecular Weight661.80 g/mol
Exact Mass661.27
IUPAC NameN-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2F)c1
InChIInChI=1S/C35H40FN5O5S/c1-2-46-28-5-3-4-26(17-28)29-7-6-27(18-30(29)36)34(43)41-12-10-40(11-13-41)32-9-8-31(37-38-32)33(42)39-47(44,45)22-35-19-23-14-24(20-35)16-25(15-23)21-35/h3-9,17-18,23-25H,2,10-16,19-22H2,1H3,(H,39,42)
InChIKeyNJSKBUJBSNWVKD-UHFFFAOYSA-N
XLogP4.92
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.80
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271139
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169270996
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272272
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-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 169273211
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271343
N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272900
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271158
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272867
N-(1-adamantylmethyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169273289
6-[4-[4-(3-hydroxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271979

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169271196) is N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2F)c1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is NJSKBUJBSNWVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O5S/c1-2-46-28-5-3-4-26(17-28)29-7-6-27(18-30(29)36)34(43)41-12-10-40(11-13-41)32-9-8-31(37-38-32)33(42)39-47(44,45)22-35-19-23-14-24(20-35)16-25(15-23)21-35/h3-9,17-18,23-25H,2,10-16,19-22H2,1H3,(H,39,42).
What are the key properties of N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 661.80 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169271196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).