[(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone

C18H19BrN6OS — CID 165394915

IUPAC[(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone
SMILESCn1cc2sc(C(=O)N3C[C@@H]4CC[C@@H](Nc5ccc(Br)nn5)[C@@H]4C3)cc2n1
InChIInChI=1S/C18H19BrN6OS/c1-24-9-15-13(23-24)6-14(27-15)18(26)25-7-10-2-3-12(11(10)8-25)20-17-5-4-16(19)21-22-17/h4-6,9-12H,2-3,7-8H2,1H3,(H,20,22)/t10-,11+,12+/m0/s1
InChIKeyDJORJEAJEUNNIW-QJPTWQEYSA-N
MW447.36 g/mol
LogP3.15
Rot. Bonds3

About [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone

[(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone (PubChem CID 165394915) has the molecular formula C18H19BrN6OS and a molecular weight of 447.36 g/mol. Its IUPAC name is [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone
PubChem CID165394915
Molecular FormulaC18H19BrN6OS
Molecular Weight447.36 g/mol
Exact Mass446.05
IUPAC Name[(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone
SMILESCn1cc2sc(C(=O)N3C[C@@H]4CC[C@@H](Nc5ccc(Br)nn5)[C@@H]4C3)cc2n1
InChIInChI=1S/C18H19BrN6OS/c1-24-9-15-13(23-24)6-14(27-15)18(26)25-7-10-2-3-12(11(10)8-25)20-17-5-4-16(19)21-22-17/h4-6,9-12H,2-3,7-8H2,1H3,(H,20,22)/t10-,11+,12+/m0/s1
InChIKeyDJORJEAJEUNNIW-QJPTWQEYSA-N
XLogP3.15
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone?
The IUPAC name of [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone (CID 165394915) is [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone.
What is the SMILES notation for [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone?
The canonical SMILES for [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone is Cn1cc2sc(C(=O)N3C[C@@H]4CC[C@@H](Nc5ccc(Br)nn5)[C@@H]4C3)cc2n1.
What is the InChIKey of [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone?
The InChIKey is DJORJEAJEUNNIW-QJPTWQEYSA-N. The full InChI is InChI=1S/C18H19BrN6OS/c1-24-9-15-13(23-24)6-14(27-15)18(26)25-7-10-2-3-12(11(10)8-25)20-17-5-4-16(19)21-22-17/h4-6,9-12H,2-3,7-8H2,1H3,(H,20,22)/t10-,11+,12+/m0/s1.
What are the key properties of [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone?
[(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone has a molecular weight of 447.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-4-[(6-bromopyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylthieno[3,2-c]pyrazol-5-yl)methanone is sourced from PubChem (CID 165394915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).