tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate

C20H24F3N5O2S — CID 164858698

IUPACtert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCn3nc(-c4cnc(N)c(SC(F)(F)F)c4)cc32)C1
InChIInChI=1S/C20H24F3N5O2S/c1-18(2,3)30-17(29)27-6-4-19(11-27)5-7-28-15(19)9-13(26-28)12-8-14(16(24)25-10-12)31-20(21,22)23/h8-10H,4-7,11H2,1-3H3,(H2,24,25)
InChIKeyNRPILOJWLVFZTH-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate

tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate (PubChem CID 164858698) has the molecular formula C20H24F3N5O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
PubChem CID164858698
Molecular FormulaC20H24F3N5O2S
Molecular Weight455.51 g/mol
Exact Mass455.16
IUPAC Nametert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCn3nc(-c4cnc(N)c(SC(F)(F)F)c4)cc32)C1
InChIInChI=1S/C20H24F3N5O2S/c1-18(2,3)30-17(29)27-6-4-19(11-27)5-7-28-15(19)9-13(26-28)12-8-14(16(24)25-10-12)31-20(21,22)23/h8-10H,4-7,11H2,1-3H3,(H2,24,25)
InChIKeyNRPILOJWLVFZTH-UHFFFAOYSA-N
XLogP4.42
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[6-amino-5-[(1S)-1-phenylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 164859219
tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
CID 164859433
tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 164860029
tert-butyl (4R)-2-[6-amino-5-[(1R)-1-pyridin-2-ylethoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 175780143
tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 175780067
(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164858927
[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid
CID 170429237
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(1-methylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175780152
2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-(1-pyridin-2-ylethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 170429531
1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-2-methyl-2-(6-methyl-3-pyridinyl)propan-1-one
CID 175779857
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[2-(2-fluorophenyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175780030
[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-(1H-imidazol-2-yl)methanone
CID 164859950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate (CID 164858698) is tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCn3nc(-c4cnc(N)c(SC(F)(F)F)c4)cc32)C1.
What is the InChIKey of tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is NRPILOJWLVFZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2S/c1-18(2,3)30-17(29)27-6-4-19(11-27)5-7-28-15(19)9-13(26-28)12-8-14(16(24)25-10-12)31-20(21,22)23/h8-10H,4-7,11H2,1-3H3,(H2,24,25).
What are the key properties of tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 164858698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).