tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C20H24BrIN4O2 — CID 164900415

IUPACtert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(I)c3CBr)C2)C1
InChIInChI=1S/C20H24BrIN4O2/c1-19(2,3)28-18(27)25-11-20(12-25)7-14(8-20)26-15(9-21)16(22)17(24-26)13-5-4-6-23-10-13/h4-6,10,14H,7-9,11-12H2,1-3H3
InChIKeyOBYXBCUMHBSUDU-UHFFFAOYSA-N
MW559.25 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 164900415) has the molecular formula C20H24BrIN4O2 and a molecular weight of 559.25 g/mol. Its IUPAC name is tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID164900415
Molecular FormulaC20H24BrIN4O2
Molecular Weight559.25 g/mol
Exact Mass558.01
IUPAC Nametert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(I)c3CBr)C2)C1
InChIInChI=1S/C20H24BrIN4O2/c1-19(2,3)28-18(27)25-11-20(12-25)7-14(8-20)26-15(9-21)16(22)17(24-26)13-5-4-6-23-10-13/h4-6,10,14H,7-9,11-12H2,1-3H3
InChIKeyOBYXBCUMHBSUDU-UHFFFAOYSA-N
XLogP5.02
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.25
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[5-(cyanomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 156501386
tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900393
tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792182
tert-butyl 6-hydroxy-6-pyridin-3-yl-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920605
tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane
CID 144571812
tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542614
tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 144719041
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 155683310
tert-butyl 6-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 178016170
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 164900415) is tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(I)c3CBr)C2)C1.
What is the InChIKey of tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is OBYXBCUMHBSUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrIN4O2/c1-19(2,3)28-18(27)25-11-20(12-25)7-14(8-20)26-15(9-21)16(22)17(24-26)13-5-4-6-23-10-13/h4-6,10,14H,7-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 559.25 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 164900415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).