(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide

C21H25ClFN5O2S — CID 95093180

IUPAC(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CCCN(c2ccc(SCC(=O)Nc3ccc(F)cc3Cl)nn2)C1
InChIInChI=1S/C21H25ClFN5O2S/c1-2-9-24-21(30)14-4-3-10-28(12-14)18-7-8-20(27-26-18)31-13-19(29)25-17-6-5-15(23)11-16(17)22/h5-8,11,14H,2-4,9-10,12-13H2,1H3,(H,24,30)(H,25,29)/t14-/m0/s1
InChIKeyZFFGEZUEBMNAOD-AWEZNQCLSA-N
MW465.98 g/mol
LogP3.74
Rot. Bonds8

About (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide

(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide (PubChem CID 95093180) has the molecular formula C21H25ClFN5O2S and a molecular weight of 465.98 g/mol. Its IUPAC name is (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
PubChem CID95093180
Molecular FormulaC21H25ClFN5O2S
Molecular Weight465.98 g/mol
Exact Mass465.14
IUPAC Name(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CCCN(c2ccc(SCC(=O)Nc3ccc(F)cc3Cl)nn2)C1
InChIInChI=1S/C21H25ClFN5O2S/c1-2-9-24-21(30)14-4-3-10-28(12-14)18-7-8-20(27-26-18)31-13-19(29)25-17-6-5-15(23)11-16(17)22/h5-8,11,14H,2-4,9-10,12-13H2,1H3,(H,24,30)(H,25,29)/t14-/m0/s1
InChIKeyZFFGEZUEBMNAOD-AWEZNQCLSA-N
XLogP3.74
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide (CID 95093180) is (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide is CCCNC(=O)[C@H]1CCCN(c2ccc(SCC(=O)Nc3ccc(F)cc3Cl)nn2)C1.
What is the InChIKey of (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The InChIKey is ZFFGEZUEBMNAOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClFN5O2S/c1-2-9-24-21(30)14-4-3-10-28(12-14)18-7-8-20(27-26-18)31-13-19(29)25-17-6-5-15(23)11-16(17)22/h5-8,11,14H,2-4,9-10,12-13H2,1H3,(H,24,30)(H,25,29)/t14-/m0/s1.
What are the key properties of (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
(3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 95093180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).