tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C18H24ClF3N4O2 — CID 168795174

IUPACtert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILES[2H]C([2H])([2H])N(c1cc(C(F)(F)F)c(Cl)nn1)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C18H24ClF3N4O2/c1-17(2,3)28-16(27)26-8-10-5-12(6-11(10)9-26)25(4)14-7-13(18(20,21)22)15(19)24-23-14/h7,10-12H,5-6,8-9H2,1-4H3/t10-,11+,12?/i4D3
InChIKeyFXXCBYNSYAFSFW-RIFHUFBJSA-N
MW423.88 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 168795174) has the molecular formula C18H24ClF3N4O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID168795174
Molecular FormulaC18H24ClF3N4O2
Molecular Weight423.88 g/mol
Exact Mass423.17
IUPAC Nametert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILES[2H]C([2H])([2H])N(c1cc(C(F)(F)F)c(Cl)nn1)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C18H24ClF3N4O2/c1-17(2,3)28-16(27)26-8-10-5-12(6-11(10)9-26)25(4)14-7-13(18(20,21)22)15(19)24-23-14/h7,10-12H,5-6,8-9H2,1-4H3/t10-,11+,12?/i4D3
InChIKeyFXXCBYNSYAFSFW-RIFHUFBJSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3aS,6aR)-5-[[6-chloro-4-methyl-5-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175884045
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 171043568
tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 87246935
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 141457664
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 164905364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 168795174) is tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is [2H]C([2H])([2H])N(c1cc(C(F)(F)F)c(Cl)nn1)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is FXXCBYNSYAFSFW-RIFHUFBJSA-N. The full InChI is InChI=1S/C18H24ClF3N4O2/c1-17(2,3)28-16(27)26-8-10-5-12(6-11(10)9-26)25(4)14-7-13(18(20,21)22)15(19)24-23-14/h7,10-12H,5-6,8-9H2,1-4H3/t10-,11+,12?/i4D3.
What are the key properties of tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 423.88 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]-(trideuteriomethyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 168795174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).