1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide

C23H23FN4O4S — CID 42279616

IUPAC1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1
InChIInChI=1S/C23H23FN4O4S/c1-16-4-2-3-14-28(16)33(31,32)20-11-7-18(8-12-20)25-23(30)22-21(29)13-15-27(26-22)19-9-5-17(24)6-10-19/h5-13,15-16H,2-4,14H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyBIILFSWMRKFTEO-INIZCTEOSA-N
MW470.53 g/mol
LogP3.19
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide

1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide (PubChem CID 42279616) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
PubChem CID42279616
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1
InChIInChI=1S/C23H23FN4O4S/c1-16-4-2-3-14-28(16)33(31,32)20-11-7-18(8-12-20)25-23(30)22-21(29)13-15-27(26-22)19-9-5-17(24)6-10-19/h5-13,15-16H,2-4,14H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyBIILFSWMRKFTEO-INIZCTEOSA-N
XLogP3.19
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide (CID 42279616) is 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide is C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide?
The InChIKey is BIILFSWMRKFTEO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-16-4-2-3-14-28(16)33(31,32)20-11-7-18(8-12-20)25-23(30)22-21(29)13-15-27(26-22)19-9-5-17(24)6-10-19/h5-13,15-16H,2-4,14H2,1H3,(H,25,30)/t16-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide?
1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 42279616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).