2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide

C20H24N6OS — CID 129356833

IUPAC2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)cc1
InChIInChI=1S/C20H24N6OS/c1-14(2)28-17-5-3-15(4-6-17)11-20(27)22-16-9-10-25(12-16)19-8-7-18-23-21-13-26(18)24-19/h3-8,13-14,16H,9-12H2,1-2H3,(H,22,27)/t16-/m1/s1
InChIKeyIPCRRCNIRDPRFJ-MRXNPFEDSA-N
MW396.52 g/mol
LogP2.56
Rot. Bonds6

About 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide

2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide (PubChem CID 129356833) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
PubChem CID129356833
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)cc1
InChIInChI=1S/C20H24N6OS/c1-14(2)28-17-5-3-15(4-6-17)11-20(27)22-16-9-10-25(12-16)19-8-7-18-23-21-13-26(18)24-19/h3-8,13-14,16H,9-12H2,1-2H3,(H,22,27)/t16-/m1/s1
InChIKeyIPCRRCNIRDPRFJ-MRXNPFEDSA-N
XLogP2.56
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 119105659
2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 121142641
2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285
2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
2,2-dimethyl-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]propanamide
CID 163348995
1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022905
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide
CID 129355916

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide (CID 129356833) is 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide is CC(C)Sc1ccc(CC(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is IPCRRCNIRDPRFJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-14(2)28-17-5-3-15(4-6-17)11-20(27)22-16-9-10-25(12-16)19-8-7-18-23-21-13-26(18)24-19/h3-8,13-14,16H,9-12H2,1-2H3,(H,22,27)/t16-/m1/s1.
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide?
2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 129356833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).