N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide

C21H23F2N5O2S — CID 53136129

IUPACN-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(CSc1ccc(N2CCCC(C(=O)NC3CC3)C2)nn1)Nc1cc(F)ccc1F
InChIInChI=1S/C21H23F2N5O2S/c22-14-3-6-16(23)17(10-14)25-19(29)12-31-20-8-7-18(26-27-20)28-9-1-2-13(11-28)21(30)24-15-4-5-15/h3,6-8,10,13,15H,1-2,4-5,9,11-12H2,(H,24,30)(H,25,29)
InChIKeySDAUAMLTYBYMPD-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.98
Rot. Bonds7

About N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide

N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 53136129) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
PubChem CID53136129
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(CSc1ccc(N2CCCC(C(=O)NC3CC3)C2)nn1)Nc1cc(F)ccc1F
InChIInChI=1S/C21H23F2N5O2S/c22-14-3-6-16(23)17(10-14)25-19(29)12-31-20-8-7-18(26-27-20)28-9-1-2-13(11-28)21(30)24-15-4-5-15/h3,6-8,10,13,15H,1-2,4-5,9,11-12H2,(H,24,30)(H,25,29)
InChIKeySDAUAMLTYBYMPD-UHFFFAOYSA-N
XLogP2.98
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95093002
(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95092912
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 53136108
(3S)-N-cyclopropyl-1-[6-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092943
(3R)-N-cyclopropyl-1-[6-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092944
N-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112
(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093180
N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136149
(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092903
(3R)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092904
ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53136141
N-(2,5-difluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514846

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide (CID 53136129) is N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide is O=C(CSc1ccc(N2CCCC(C(=O)NC3CC3)C2)nn1)Nc1cc(F)ccc1F.
What is the InChIKey of N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is SDAUAMLTYBYMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c22-14-3-6-16(23)17(10-14)25-19(29)12-31-20-8-7-18(26-27-20)28-9-1-2-13(11-28)21(30)24-15-4-5-15/h3,6-8,10,13,15H,1-2,4-5,9,11-12H2,(H,24,30)(H,25,29).
What are the key properties of N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53136129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).