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

C18H24ClF3N4O2 — CID 175884045

IUPACtert-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
SMILESCc1c(NC2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)nnc(Cl)c1C(F)(F)F
InChIInChI=1S/C18H24ClF3N4O2/c1-9-13(18(20,21)22)14(19)24-25-15(9)23-12-5-10-7-26(8-11(10)6-12)16(27)28-17(2,3)4/h10-12H,5-8H2,1-4H3,(H,23,25)/t10-,11+,12?
InChIKeyHKTOOQDXVRZWNF-FOSCPWQOSA-N
MW420.86 g/mol
LogP4.51
Rot. Bonds2

About 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

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 (PubChem CID 175884045) has the molecular formula C18H24ClF3N4O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175884045
Molecular FormulaC18H24ClF3N4O2
Molecular Weight420.86 g/mol
Exact Mass420.15
IUPAC Nametert-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
SMILESCc1c(NC2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)nnc(Cl)c1C(F)(F)F
InChIInChI=1S/C18H24ClF3N4O2/c1-9-13(18(20,21)22)14(19)24-25-15(9)23-12-5-10-7-26(8-11(10)6-12)16(27)28-17(2,3)4/h10-12H,5-8H2,1-4H3,(H,23,25)/t10-,11+,12?
InChIKeyHKTOOQDXVRZWNF-FOSCPWQOSA-N
XLogP4.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
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
tert-butyl 5-[(2,2,2-trifluoroacetyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 130936375
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126819316
tert-butyl (3aS,6aR)-5-[(5-iodopyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(NC2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)nnc(Cl)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HKTOOQDXVRZWNF-FOSCPWQOSA-N. The full InChI is InChI=1S/C18H24ClF3N4O2/c1-9-13(18(20,21)22)14(19)24-25-15(9)23-12-5-10-7-26(8-11(10)6-12)16(27)28-17(2,3)4/h10-12H,5-8H2,1-4H3,(H,23,25)/t10-,11+,12?.
What are the key properties of 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?
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 has a molecular weight of 420.86 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175884045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).