N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C28H25FN6O3S — CID 170408984

IUPACN-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NSCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
InChIInChI=1S/C28H25FN6O3S/c29-24-15-20(6-7-23(24)21-14-22(36)17-30-16-21)28(38)35-12-10-34(11-13-35)26-9-8-25(31-32-26)27(37)33-39-18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18H2,(H,33,37)
InChIKeyJMIFYBAJSVTUHK-UHFFFAOYSA-N
MW544.61 g/mol
LogP3.92
Rot. Bonds7

About N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 170408984) has the molecular formula C28H25FN6O3S and a molecular weight of 544.61 g/mol. Its IUPAC name is N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID170408984
Molecular FormulaC28H25FN6O3S
Molecular Weight544.61 g/mol
Exact Mass544.17
IUPAC NameN-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NSCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
InChIInChI=1S/C28H25FN6O3S/c29-24-15-20(6-7-23(24)21-14-22(36)17-30-16-21)28(38)35-12-10-34(11-13-35)26-9-8-25(31-32-26)27(37)33-39-18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18H2,(H,33,37)
InChIKeyJMIFYBAJSVTUHK-UHFFFAOYSA-N
XLogP3.92
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272545
6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272365
6-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271228
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-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272209
4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271315
6-[4-[4-(3-hydroxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271979
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271343
6-[4-[[4-(5-hydroxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064757
N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271196
6-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169270900
(3,4-difluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334310

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 170408984) is N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(NSCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1.
What is the InChIKey of N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is JMIFYBAJSVTUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3S/c29-24-15-20(6-7-23(24)21-14-22(36)17-30-16-21)28(38)35-12-10-34(11-13-35)26-9-8-25(31-32-26)27(37)33-39-18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18H2,(H,33,37).
What are the key properties of N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfanyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 170408984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).