N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C21H22BrFN6O — CID 90514643

IUPACN-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccc(Br)cc4F)C3)nn2)n1
InChIInChI=1S/C21H22BrFN6O/c1-13-10-14(2)29(27-13)20-8-7-19(25-26-20)28-9-3-4-15(12-28)21(30)24-18-6-5-16(22)11-17(18)23/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,30)
InChIKeyFYLPRSVYCDOMPW-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.04
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 90514643) has the molecular formula C21H22BrFN6O and a molecular weight of 473.35 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID90514643
Molecular FormulaC21H22BrFN6O
Molecular Weight473.35 g/mol
Exact Mass472.10
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccc(Br)cc4F)C3)nn2)n1
InChIInChI=1S/C21H22BrFN6O/c1-13-10-14(2)29(27-13)20-8-7-19(25-26-20)28-9-3-4-15(12-28)21(30)24-18-6-5-16(22)11-17(18)23/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,30)
InChIKeyFYLPRSVYCDOMPW-UHFFFAOYSA-N
XLogP4.04
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90514637
N-(4-bromo-2-fluorophenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070716
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-pyrimidin-2-ylpiperidine-3-carboxamide
CID 90514681
methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 94920585
N-(4-chloro-2-fluorophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118688
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide
CID 90514568
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 90514602
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90514711
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[3-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 90514705
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 90514623
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide
CID 90514647
N-(3-bromophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118516

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 90514643) is N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccc(Br)cc4F)C3)nn2)n1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is FYLPRSVYCDOMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN6O/c1-13-10-14(2)29(27-13)20-8-7-19(25-26-20)28-9-3-4-15(12-28)21(30)24-18-6-5-16(22)11-17(18)23/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,30).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 473.35 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90514643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).