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

C21H25F2N5O2S — CID 50826301

IUPAC1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3c(F)cccc3F)nn2)CC1
InChIInChI=1S/C21H25F2N5O2S/c1-2-10-24-21(30)14-8-11-28(12-9-14)17-6-7-19(27-26-17)31-13-18(29)25-20-15(22)4-3-5-16(20)23/h3-7,14H,2,8-13H2,1H3,(H,24,30)(H,25,29)
InChIKeyNOUNDHAJQAEEFV-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.23
Rot. Bonds8

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

1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide (PubChem CID 50826301) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
PubChem CID50826301
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3c(F)cccc3F)nn2)CC1
InChIInChI=1S/C21H25F2N5O2S/c1-2-10-24-21(30)14-8-11-28(12-9-14)17-6-7-19(27-26-17)31-13-18(29)25-20-15(22)4-3-5-16(20)23/h3-7,14H,2,8-13H2,1H3,(H,24,30)(H,25,29)
InChIKeyNOUNDHAJQAEEFV-UHFFFAOYSA-N
XLogP3.23
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826388
1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826368
1-[6-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826131
1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825999
1-(6-methylpyridazin-3-yl)-N-propylpiperidine-4-carboxamide
CID 121118861
(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093090
1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826029
(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093180
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845298
N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50825985
1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 53136227

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide (CID 50826301) is 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3c(F)cccc3F)nn2)CC1.
What is the InChIKey of 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
The InChIKey is NOUNDHAJQAEEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-2-10-24-21(30)14-8-11-28(12-9-14)17-6-7-19(27-26-17)31-13-18(29)25-20-15(22)4-3-5-16(20)23/h3-7,14H,2,8-13H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide?
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 50826301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).