tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate

C34H38ClF3N6O5 — CID 176924381

IUPACtert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)N(CC(F)F)C(=O)c1cc(F)ccc1Oc1nnc(Cl)c(N2CC3(CC(Oc4cccc5c4CN(C(=O)OC(C)(C)C)C5)C3)C2)n1
InChIInChI=1S/C34H38ClF3N6O5/c1-19(2)44(16-27(37)38)30(45)23-11-21(36)9-10-26(23)48-31-39-29(28(35)40-41-31)43-17-34(18-43)12-22(13-34)47-25-8-6-7-20-14-42(15-24(20)25)32(46)49-33(3,4)5/h6-11,19,22,27H,12-18H2,1-5H3
InChIKeyQPTQQPPMWGXHCY-UHFFFAOYSA-N
MW703.16 g/mol
LogP6.87
Rot. Bonds9

About tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 176924381) has the molecular formula C34H38ClF3N6O5 and a molecular weight of 703.16 g/mol. Its IUPAC name is tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate
PubChem CID176924381
Molecular FormulaC34H38ClF3N6O5
Molecular Weight703.16 g/mol
Exact Mass702.25
IUPAC Nametert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)N(CC(F)F)C(=O)c1cc(F)ccc1Oc1nnc(Cl)c(N2CC3(CC(Oc4cccc5c4CN(C(=O)OC(C)(C)C)C5)C3)C2)n1
InChIInChI=1S/C34H38ClF3N6O5/c1-19(2)44(16-27(37)38)30(45)23-11-21(36)9-10-26(23)48-31-39-29(28(35)40-41-31)43-17-34(18-43)12-22(13-34)47-25-8-6-7-20-14-42(15-24(20)25)32(46)49-33(3,4)5/h6-11,19,22,27H,12-18H2,1-5H3
InChIKeyQPTQQPPMWGXHCY-UHFFFAOYSA-N
XLogP6.87
TPSA110.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.16
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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 176923172
tert-butyl 4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923570
tert-butyl 4-[1-[6-chloro-3-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 176923590
tert-butyl 4-[[2-[3-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyridazin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 176924322
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
2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid
CID 176923866
2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 176923737
N-(2,2-difluoroethyl)-5-fluoro-2-[[5-[6-[[6-[(1-methylazetidin-3-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176923931
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
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
N-ethyl-5-fluoro-2-[4-[6-[[6-(2-hydroxy-2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924380
2-[4-[6-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane
CID 176923048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate (CID 176924381) is tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate is CC(C)N(CC(F)F)C(=O)c1cc(F)ccc1Oc1nnc(Cl)c(N2CC3(CC(Oc4cccc5c4CN(C(=O)OC(C)(C)C)C5)C3)C2)n1.
What is the InChIKey of tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QPTQQPPMWGXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF3N6O5/c1-19(2)44(16-27(37)38)30(45)23-11-21(36)9-10-26(23)48-31-39-29(28(35)40-41-31)43-17-34(18-43)12-22(13-34)47-25-8-6-7-20-14-42(15-24(20)25)32(46)49-33(3,4)5/h6-11,19,22,27H,12-18H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 703.16 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[6-chloro-3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 176924381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).