4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide

C14H13BrN6OS — CID 129356422

IUPAC4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cc(Br)cs1
InChIInChI=1S/C14H13BrN6OS/c15-9-5-11(23-7-9)14(22)17-10-3-4-20(6-10)13-2-1-12-18-16-8-21(12)19-13/h1-2,5,7-8,10H,3-4,6H2,(H,17,22)/t10-/m0/s1
InChIKeyDUZLZPSOIFWVMR-JTQLQIEISA-N
MW393.27 g/mol
LogP1.96
Rot. Bonds3

About 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide

4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 129356422) has the molecular formula C14H13BrN6OS and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID129356422
Molecular FormulaC14H13BrN6OS
Molecular Weight393.27 g/mol
Exact Mass392.01
IUPAC Name4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cc(Br)cs1
InChIInChI=1S/C14H13BrN6OS/c15-9-5-11(23-7-9)14(22)17-10-3-4-20(6-10)13-2-1-12-18-16-8-21(12)19-13/h1-2,5,7-8,10H,3-4,6H2,(H,17,22)/t10-/m0/s1
InChIKeyDUZLZPSOIFWVMR-JTQLQIEISA-N
XLogP1.96
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853
4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide
CID 129357882
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
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 119105652
2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 119105659
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910
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)piperidin-3-yl]pyrimidine-4-carboxamide
CID 175650624

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 129356422) is 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is DUZLZPSOIFWVMR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13BrN6OS/c15-9-5-11(23-7-9)14(22)17-10-3-4-20(6-10)13-2-1-12-18-16-8-21(12)19-13/h1-2,5,7-8,10H,3-4,6H2,(H,17,22)/t10-/m0/s1.
What are the key properties of 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide?
4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 393.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 129356422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).