4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

C19H20FN5O2S — CID 145127394

IUPAC4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESCC(F)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)c1ccccc1C#N
InChIInChI=1S/C19H20FN5O2S/c1-19(20,28(27)17-5-3-2-4-14(17)12-21)15-7-10-25(11-8-15)18(26)24-16-6-9-22-23-13-16/h2-6,9,13,15H,7-8,10-11H2,1H3,(H,22,24,26)
InChIKeyHQZIAXSIDKQQBR-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.09
Rot. Bonds4

About 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (PubChem CID 145127394) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
PubChem CID145127394
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESCC(F)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)c1ccccc1C#N
InChIInChI=1S/C19H20FN5O2S/c1-19(20,28(27)17-5-3-2-4-14(17)12-21)15-7-10-25(11-8-15)18(26)24-16-6-9-22-23-13-16/h2-6,9,13,15H,7-8,10-11H2,1H3,(H,22,24,26)
InChIKeyHQZIAXSIDKQQBR-UHFFFAOYSA-N
XLogP3.09
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-fluoro-1-[4-(trifluoromethyl)phenyl]sulfinylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127367
4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127379
4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424240
4-[2-(1-methylpyrrol-2-yl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 134368515
4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430260
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
N-pyridazin-4-yl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 129488366
N-(6-cyano-3-pyridinyl)-4-[(1R)-1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carboxamide
CID 122430747
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 157096892
N-(6-cyano-3-pyridinyl)-4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxamide
CID 122484415
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 160806713
N-(6-cyano-3-pyridinyl)-4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]piperidine-1-carboxamide
CID 145127521

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (CID 145127394) is 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is CC(F)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)c1ccccc1C#N.
What is the InChIKey of 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The InChIKey is HQZIAXSIDKQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-19(20,28(27)17-5-3-2-4-14(17)12-21)15-7-10-25(11-8-15)18(26)24-16-6-9-22-23-13-16/h2-6,9,13,15H,7-8,10-11H2,1H3,(H,22,24,26).
What are the key properties of 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 145127394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).