1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide

C22H27F2N5O2S — CID 50826388

IUPAC1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2ccc(SCC(=O)NCc3cc(F)cc(F)c3)nn2)CC1
InChIInChI=1S/C22H27F2N5O2S/c1-2-7-25-22(31)16-5-8-29(9-6-16)19-3-4-21(28-27-19)32-14-20(30)26-13-15-10-17(23)12-18(24)11-15/h3-4,10-12,16H,2,5-9,13-14H2,1H3,(H,25,31)(H,26,30)
InChIKeyNBQUXWIEADAQEF-UHFFFAOYSA-N
MW463.55 g/mol
LogP2.91
Rot. Bonds9

About 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide

1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide (PubChem CID 50826388) has the molecular formula C22H27F2N5O2S and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
PubChem CID50826388
Molecular FormulaC22H27F2N5O2S
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC Name1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2ccc(SCC(=O)NCc3cc(F)cc(F)c3)nn2)CC1
InChIInChI=1S/C22H27F2N5O2S/c1-2-7-25-22(31)16-5-8-29(9-6-16)19-3-4-21(28-27-19)32-14-20(30)26-13-15-10-17(23)12-18(24)11-15/h3-4,10-12,16H,2,5-9,13-14H2,1H3,(H,25,31)(H,26,30)
InChIKeyNBQUXWIEADAQEF-UHFFFAOYSA-N
XLogP2.91
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 53136227
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826301
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
1-[6-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826131
1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826368
1-(6-methylpyridazin-3-yl)-N-propylpiperidine-4-carboxamide
CID 121118861
(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093180
(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093169
N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50743627
(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093090
1-[6-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825989
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845298

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide (CID 50826388) is 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(c2ccc(SCC(=O)NCc3cc(F)cc(F)c3)nn2)CC1.
What is the InChIKey of 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The InChIKey is NBQUXWIEADAQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2S/c1-2-7-25-22(31)16-5-8-29(9-6-16)19-3-4-21(28-27-19)32-14-20(30)26-13-15-10-17(23)12-18(24)11-15/h3-4,10-12,16H,2,5-9,13-14H2,1H3,(H,25,31)(H,26,30).
What are the key properties of 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 50826388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).