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

C24H25FN4O2 — CID 95069461

IUPAC(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1)c1ccccc1
InChIInChI=1S/C24H25FN4O2/c1-17(18-7-3-2-4-8-18)26-24(31)19-9-6-14-28(16-19)22-12-13-23(30)29(27-22)21-11-5-10-20(25)15-21/h2-5,7-8,10-13,15,17,19H,6,9,14,16H2,1H3,(H,26,31)/t17-,19-/m0/s1
InChIKeyWFCNLBGFSSOQPB-HKUYNNGSSA-N
MW420.49 g/mol
LogP3.47
Rot. Bonds5

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

(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide (PubChem CID 95069461) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
PubChem CID95069461
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1)c1ccccc1
InChIInChI=1S/C24H25FN4O2/c1-17(18-7-3-2-4-8-18)26-24(31)19-9-6-14-28(16-19)22-12-13-23(30)29(27-22)21-11-5-10-20(25)15-21/h2-5,7-8,10-13,15,17,19H,6,9,14,16H2,1H3,(H,26,31)/t17-,19-/m0/s1
InChIKeyWFCNLBGFSSOQPB-HKUYNNGSSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 95069460
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 95069334
1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(1-phenylethyl)piperidine-3-carboxamide
CID 53071041
N-cyclopentyl-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071132
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069478
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95069446
(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069440
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 95069057
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163
N-(4-bromo-3-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071152
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 53071173

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide (CID 95069461) is (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1)c1ccccc1.
What is the InChIKey of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The InChIKey is WFCNLBGFSSOQPB-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-17(18-7-3-2-4-8-18)26-24(31)19-9-6-14-28(16-19)22-12-13-23(30)29(27-22)21-11-5-10-20(25)15-21/h2-5,7-8,10-13,15,17,19H,6,9,14,16H2,1H3,(H,26,31)/t17-,19-/m0/s1.
What are the key properties of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95069461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).