tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate

C28H34BrFN6O3 — CID 67955249

IUPACtert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CN(Cc3cc(F)cnc3Oc3ccc4c(nnn4CC4CC4)c3Br)C2)C1
InChIInChI=1S/C28H34BrFN6O3/c1-27(2,3)39-26(37)35-10-4-9-28(17-35)15-34(16-28)14-19-11-20(30)12-31-25(19)38-22-8-7-21-24(23(22)29)32-33-36(21)13-18-5-6-18/h7-8,11-12,18H,4-6,9-10,13-17H2,1-3H3
InChIKeyFBUCEAILGZVOOI-UHFFFAOYSA-N
MW601.52 g/mol
LogP5.76
Rot. Bonds6

About tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate

tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate (PubChem CID 67955249) has the molecular formula C28H34BrFN6O3 and a molecular weight of 601.52 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
PubChem CID67955249
Molecular FormulaC28H34BrFN6O3
Molecular Weight601.52 g/mol
Exact Mass600.19
IUPAC Nametert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CN(Cc3cc(F)cnc3Oc3ccc4c(nnn4CC4CC4)c3Br)C2)C1
InChIInChI=1S/C28H34BrFN6O3/c1-27(2,3)39-26(37)35-10-4-9-28(17-35)15-34(16-28)14-19-11-20(30)12-31-25(19)38-22-8-7-21-24(23(22)29)32-33-36(21)13-18-5-6-18/h7-8,11-12,18H,4-6,9-10,13-17H2,1-3H3
InChIKeyFBUCEAILGZVOOI-UHFFFAOYSA-N
XLogP5.76
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.52
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 67955411
(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 67955976
1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 67955449
(1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67960509
tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate
CID 67606256
1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 123425755
4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
CID 67955289
methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 123892662
2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-propan-2-ylacetamide
CID 67606784
4-bromo-1-(cyclopropylmethyl)-5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzotriazole
CID 67606260
4-bromo-1-(cyclobutylmethyl)-5-(3-methoxypyrazin-2-yl)oxybenzotriazole
CID 67955233
5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile
CID 67955426

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate (CID 67955249) is tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CN(Cc3cc(F)cnc3Oc3ccc4c(nnn4CC4CC4)c3Br)C2)C1.
What is the InChIKey of tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The InChIKey is FBUCEAILGZVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrFN6O3/c1-27(2,3)39-26(37)35-10-4-9-28(17-35)15-34(16-28)14-19-11-20(30)12-31-25(19)38-22-8-7-21-24(23(22)29)32-33-36(21)13-18-5-6-18/h7-8,11-12,18H,4-6,9-10,13-17H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate has a molecular weight of 601.52 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 67955249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).