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

C19H22N6O2 — CID 164859433

IUPACtert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1
InChIInChI=1S/C19H22N6O2/c1-18(2,3)27-17(26)24-10-19(11-24)4-5-25-15(19)7-14(23-25)13-6-12(8-20)16(21)22-9-13/h6-7,9H,4-5,10-11H2,1-3H3,(H2,21,22)
InChIKeyBPDHNAXIXLNQMA-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.29
Rot. Bonds1

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

tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate (PubChem CID 164859433) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
PubChem CID164859433
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Nametert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1
InChIInChI=1S/C19H22N6O2/c1-18(2,3)27-17(26)24-10-19(11-24)4-5-25-15(19)7-14(23-25)13-6-12(8-20)16(21)22-9-13/h6-7,9H,4-5,10-11H2,1-3H3,(H2,21,22)
InChIKeyBPDHNAXIXLNQMA-UHFFFAOYSA-N
XLogP2.29
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[6-amino-5-(trifluoromethylsulfanyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
CID 164858698
2-(6-amino-5-cyano-3-pyridinyl)-N-[(1R)-1-(4-cyano-2-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859567
2-(6-amino-5-cyano-3-pyridinyl)-N-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859354
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
2-(6-amino-5-cyano-3-pyridinyl)-N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164858887
2-(6-amino-5-cyano-3-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164858725
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
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
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[2-(2-cyanophenyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779910
(4S)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164858927
2-amino-5-[(4R)-1'-(ethylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]pyridine-3-carboxylic acid
CID 175779917

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate (CID 164859433) is tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(CCn3nc(-c4cnc(N)c(C#N)c4)cc32)C1.
What is the InChIKey of tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The InChIKey is BPDHNAXIXLNQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-18(2,3)27-17(26)24-10-19(11-24)4-5-25-15(19)7-14(23-25)13-6-12(8-20)16(21)22-9-13/h6-7,9H,4-5,10-11H2,1-3H3,(H2,21,22).
What are the key properties of tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
tert-butyl 2-(6-amino-5-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 2.29, 1 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-cyano-3-pyridinyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 164859433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).