N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide

C21H24N4O2 — CID 158681242

IUPACN-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide
SMILESC#Cc1ccc(N2CC[C@@H](NC(=O)Cc3ccc(C(C)CO)cc3)C2)nn1
InChIInChI=1S/C21H24N4O2/c1-3-18-8-9-20(24-23-18)25-11-10-19(13-25)22-21(27)12-16-4-6-17(7-5-16)15(2)14-26/h1,4-9,15,19,26H,10-14H2,2H3,(H,22,27)/t15?,19-/m1/s1
InChIKeyWABSGVVORUBVSB-XCWJXAQQSA-N
MW364.45 g/mol
LogP1.49
Rot. Bonds6

About N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide

N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide (PubChem CID 158681242) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide
PubChem CID158681242
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide
SMILESC#Cc1ccc(N2CC[C@@H](NC(=O)Cc3ccc(C(C)CO)cc3)C2)nn1
InChIInChI=1S/C21H24N4O2/c1-3-18-8-9-20(24-23-18)25-11-10-19(13-25)22-21(27)12-16-4-6-17(7-5-16)15(2)14-26/h1,4-9,15,19,26H,10-14H2,2H3,(H,22,27)/t15?,19-/m1/s1
InChIKeyWABSGVVORUBVSB-XCWJXAQQSA-N
XLogP1.49
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide
CID 139547940
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide
CID 159528452
6-[3-[3-[4-(1-aminopropan-2-yl)phenyl]-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145426005
3-ethynyl-6-(4-methyl-3-propan-2-ylpiperidin-1-yl)pyridazine
CID 88534420
6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 167119983
N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 139547772
3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine
CID 89449483
[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamic acid
CID 129161486
2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129356833
2-[4-(dichloromethyl)phenyl]-N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide;2-[4-(dichloromethyl)phenyl]-N-[(3R,4R)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide;2-[4-(dichloromethyl)phenyl]-N-[(3R,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide;2-[4-(dichloromethyl)phenyl]-N-[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide;2-[4-(dichloromethyl)phenyl]-N-[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide;2-[4-(difluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide;N-[(3S,4R)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(5-propan-2-ylthiophen-2-yl)acetamide;N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(5-propan-2-ylthiophen-2-yl)acetamide;N-[(3R,4R)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(5-propan-2-ylthiophen-2-yl)acetamide;N-[(3R,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(5-propan-2-ylthiophen-2-yl)acetamide;N-[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(5-propan-2-ylthiophen-2-yl)acetamide;N-[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(5-propan-2-ylthiophen-2-yl)acetamide
CID 161416187
2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 121142641

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide?
The IUPAC name of N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide (CID 158681242) is N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide is C#Cc1ccc(N2CC[C@@H](NC(=O)Cc3ccc(C(C)CO)cc3)C2)nn1.
What is the InChIKey of N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide?
The InChIKey is WABSGVVORUBVSB-XCWJXAQQSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-3-18-8-9-20(24-23-18)25-11-10-19(13-25)22-21(27)12-16-4-6-17(7-5-16)15(2)14-26/h1,4-9,15,19,26H,10-14H2,2H3,(H,22,27)/t15?,19-/m1/s1.
What are the key properties of N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide?
N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 158681242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).