tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C27H34FN7O3 — CID 169225552

IUPACtert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)n1nccc1-c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C27H34FN7O3/c1-18(2)35-21(8-11-31-35)20-14-19(28)6-7-22(20)37-24-23(29-17-30-32-24)34-15-27(16-34)9-12-33(13-10-27)25(36)38-26(3,4)5/h6-8,11,14,17-18H,9-10,12-13,15-16H2,1-5H3
InChIKeyZJQLKZSHWJADOV-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 169225552) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID169225552
Molecular FormulaC27H34FN7O3
Molecular Weight523.61 g/mol
Exact Mass523.27
IUPAC Nametert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)n1nccc1-c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C27H34FN7O3/c1-18(2)35-21(8-11-31-35)20-14-19(28)6-7-22(20)37-24-23(29-17-30-32-24)34-15-27(16-34)9-12-33(13-10-27)25(36)38-26(3,4)5/h6-8,11,14,17-18H,9-10,12-13,15-16H2,1-5H3
InChIKeyZJQLKZSHWJADOV-UHFFFAOYSA-N
XLogP5.08
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169225502
tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 176897746
tert-butyl 2-[5-[4-fluoro-2-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169225569
tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 158751580
tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate
CID 176720121
tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166131259
tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923284
tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate
CID 176719981
2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166131520
2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
CID 166131525
tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167214011
N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 169225538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 169225552) is tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)n1nccc1-c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ZJQLKZSHWJADOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-18(2)35-21(8-11-31-35)20-14-19(28)6-7-22(20)37-24-23(29-17-30-32-24)34-15-27(16-34)9-12-33(13-10-27)25(36)38-26(3,4)5/h6-8,11,14,17-18H,9-10,12-13,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 169225552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).