tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

C20H25BrFN3O2 — CID 176563747

IUPACtert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1ccc3cc(Br)c(F)nc31)C2
InChIInChI=1S/C20H25BrFN3O2/c1-19(2,3)27-18(26)24-8-5-20(6-9-24)11-14(12-20)25-7-4-13-10-15(21)16(22)23-17(13)25/h4,7,10,14H,5-6,8-9,11-12H2,1-3H3
InChIKeyVMJRMMXKHYPTBY-UHFFFAOYSA-N
MW438.34 g/mol
LogP5.29
Rot. Bonds1

About tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 176563747) has the molecular formula C20H25BrFN3O2 and a molecular weight of 438.34 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID176563747
Molecular FormulaC20H25BrFN3O2
Molecular Weight438.34 g/mol
Exact Mass437.11
IUPAC Nametert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1ccc3cc(Br)c(F)nc31)C2
InChIInChI=1S/C20H25BrFN3O2/c1-19(2,3)27-18(26)24-8-5-20(6-9-24)11-14(12-20)25-7-4-13-10-15(21)16(22)23-17(13)25/h4,7,10,14H,5-6,8-9,11-12H2,1-3H3
InChIKeyVMJRMMXKHYPTBY-UHFFFAOYSA-N
XLogP5.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 176563493
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 71240153
tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 176886255
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
methyl 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]indazole-5-carboxylate
CID 176886480
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178050983
tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163218722
tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 139422096
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 176563747) is tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1ccc3cc(Br)c(F)nc31)C2.
What is the InChIKey of tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is VMJRMMXKHYPTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN3O2/c1-19(2,3)27-18(26)24-8-5-20(6-9-24)11-14(12-20)25-7-4-13-10-15(21)16(22)23-17(13)25/h4,7,10,14H,5-6,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 438.34 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176563747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).