4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

C20H20F2N6O2S — CID 145127379

IUPAC4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccnnc1)N1CCC(C(F)(F)S(=O)c2ccccc2-n2cccn2)CC1
InChIInChI=1S/C20H20F2N6O2S/c21-20(22,31(30)18-5-2-1-4-17(18)28-11-3-9-25-28)15-7-12-27(13-8-15)19(29)26-16-6-10-23-24-14-16/h1-6,9-11,14-15H,7-8,12-13H2,(H,23,26,29)
InChIKeyOWIBYKYXZGIOJN-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.31
Rot. Bonds5

About 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (PubChem CID 145127379) has the molecular formula C20H20F2N6O2S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
PubChem CID145127379
Molecular FormulaC20H20F2N6O2S
Molecular Weight446.48 g/mol
Exact Mass446.13
IUPAC Name4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccnnc1)N1CCC(C(F)(F)S(=O)c2ccccc2-n2cccn2)CC1
InChIInChI=1S/C20H20F2N6O2S/c21-20(22,31(30)18-5-2-1-4-17(18)28-11-3-9-25-28)15-7-12-27(13-8-15)19(29)26-16-6-10-23-24-14-16/h1-6,9-11,14-15H,7-8,12-13H2,(H,23,26,29)
InChIKeyOWIBYKYXZGIOJN-UHFFFAOYSA-N
XLogP3.31
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127394
4-[1-fluoro-1-[4-(trifluoromethyl)phenyl]sulfinylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127367
4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424240
N-pyridazin-4-yl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 129488366
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-acetyl-N-(2-pyrazol-1-ylphenyl)piperazine-1-carboxamide
CID 47040881
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
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
1-[(3-chloro-4-pyrazol-1-ylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122078984
4-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-(2-pyrazol-1-ylphenyl)ethyl]piperidine-1-carboxamide
CID 124590755
2,2,3,3-tetrafluoro-N-(2-pyrazol-1-ylphenyl)propanamide
CID 103732765

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (CID 145127379) is 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is O=C(Nc1ccnnc1)N1CCC(C(F)(F)S(=O)c2ccccc2-n2cccn2)CC1.
What is the InChIKey of 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The InChIKey is OWIBYKYXZGIOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2S/c21-20(22,31(30)18-5-2-1-4-17(18)28-11-3-9-25-28)15-7-12-27(13-8-15)19(29)26-16-6-10-23-24-14-16/h1-6,9-11,14-15H,7-8,12-13H2,(H,23,26,29).
What are the key properties of 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 145127379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).