N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

C20H21FN6O — CID 52993018

IUPACN-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1F
InChIInChI=1S/C20H21FN6O/c1-14-4-5-16(11-17(14)21)23-20(28)15-3-2-9-26(12-15)18-6-7-19(25-24-18)27-10-8-22-13-27/h4-8,10-11,13,15H,2-3,9,12H2,1H3,(H,23,28)
InChIKeyMETUCIJUTLEXHY-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.96
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 52993018) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID52993018
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1F
InChIInChI=1S/C20H21FN6O/c1-14-4-5-16(11-17(14)21)23-20(28)15-3-2-9-26(12-15)18-6-7-19(25-24-18)27-10-8-22-13-27/h4-8,10-11,13,15H,2-3,9,12H2,1H3,(H,23,28)
InChIKeyMETUCIJUTLEXHY-UHFFFAOYSA-N
XLogP2.96
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 52993018) is N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is METUCIJUTLEXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-14-4-5-16(11-17(14)21)23-20(28)15-3-2-9-26(12-15)18-6-7-19(25-24-18)27-10-8-22-13-27/h4-8,10-11,13,15H,2-3,9,12H2,1H3,(H,23,28).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 52993018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).