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

C20H18BrFN4OS — CID 20970103

IUPAC1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1
InChIInChI=1S/C20H18BrFN4OS/c21-18-7-6-17(28-18)16-5-8-19(25-24-16)26-11-9-13(10-12-26)20(27)23-15-3-1-14(22)2-4-15/h1-8,13H,9-12H2,(H,23,27)
InChIKeyZVJJWLDPBYYCNE-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.96
Rot. Bonds4

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

1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide (PubChem CID 20970103) has the molecular formula C20H18BrFN4OS and a molecular weight of 461.36 g/mol. Its IUPAC name is 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide
PubChem CID20970103
Molecular FormulaC20H18BrFN4OS
Molecular Weight461.36 g/mol
Exact Mass460.04
IUPAC Name1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1
InChIInChI=1S/C20H18BrFN4OS/c21-18-7-6-17(28-18)16-5-8-19(25-24-16)26-11-9-13(10-12-26)20(27)23-15-3-1-14(22)2-4-15/h1-8,13H,9-12H2,(H,23,27)
InChIKeyZVJJWLDPBYYCNE-UHFFFAOYSA-N
XLogP4.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide (CID 20970103) is 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide is O=C(Nc1ccc(F)cc1)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1.
What is the InChIKey of 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is ZVJJWLDPBYYCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4OS/c21-18-7-6-17(28-18)16-5-8-19(25-24-16)26-11-9-13(10-12-26)20(27)23-15-3-1-14(22)2-4-15/h1-8,13H,9-12H2,(H,23,27).
What are the key properties of 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide?
1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 20970103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).