(3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide

C24H25FN4O2 — CID 95069239

IUPAC(3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
SMILESCCc1ccc(-n2nc(N3CCC[C@H](C(=O)Nc4cccc(F)c4)C3)ccc2=O)cc1
InChIInChI=1S/C24H25FN4O2/c1-2-17-8-10-21(11-9-17)29-23(30)13-12-22(27-29)28-14-4-5-18(16-28)24(31)26-20-7-3-6-19(25)15-20/h3,6-13,15,18H,2,4-5,14,16H2,1H3,(H,26,31)/t18-/m0/s1
InChIKeyCDEIUIUBONHHFN-SFHVURJKSA-N
MW420.49 g/mol
LogP3.79
Rot. Bonds5

About (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide

(3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide (PubChem CID 95069239) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
PubChem CID95069239
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
SMILESCCc1ccc(-n2nc(N3CCC[C@H](C(=O)Nc4cccc(F)c4)C3)ccc2=O)cc1
InChIInChI=1S/C24H25FN4O2/c1-2-17-8-10-21(11-9-17)29-23(30)13-12-22(27-29)28-14-4-5-18(16-28)24(31)26-20-7-3-6-19(25)15-20/h3,6-13,15,18H,2,4-5,14,16H2,1H3,(H,26,31)/t18-/m0/s1
InChIKeyCDEIUIUBONHHFN-SFHVURJKSA-N
XLogP3.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 53071059
N-(3-ethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070565
(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069342
N-(4-bromo-3-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071152
(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069275
1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(1-phenylethyl)piperidine-3-carboxamide
CID 53071041
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069478
(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069440
N-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071068
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139
N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071102
(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 95069324

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide (CID 95069239) is (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide is CCc1ccc(-n2nc(N3CCC[C@H](C(=O)Nc4cccc(F)c4)C3)ccc2=O)cc1.
What is the InChIKey of (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide?
The InChIKey is CDEIUIUBONHHFN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-2-17-8-10-21(11-9-17)29-23(30)13-12-22(27-29)28-14-4-5-18(16-28)24(31)26-20-7-3-6-19(25)15-20/h3,6-13,15,18H,2,4-5,14,16H2,1H3,(H,26,31)/t18-/m0/s1.
What are the key properties of (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide?
(3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 95069239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).