tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate

C27H32BrF4N5O4S — CID 166466070

IUPACtert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H32BrF4N5O4S/c1-25(2,3)40-17(38)11-14-10-13(8-9-36(14)24(39)41-26(4,5)6)37-22-15-12-16(27(30,31)32)18(28)19(29)20(15)33-23(42-7)21(22)34-35-37/h12-14H,8-11H2,1-7H3/t13-,14-/m0/s1
InChIKeyZBGSIUHSRYWAEO-KBPBESRZSA-N
MW678.55 g/mol
LogP7.29
Rot. Bonds4

About tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 166466070) has the molecular formula C27H32BrF4N5O4S and a molecular weight of 678.55 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID166466070
Molecular FormulaC27H32BrF4N5O4S
Molecular Weight678.55 g/mol
Exact Mass677.13
IUPAC Nametert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H32BrF4N5O4S/c1-25(2,3)40-17(38)11-14-10-13(8-9-36(14)24(39)41-26(4,5)6)37-22-15-12-16(27(30,31)32)18(28)19(29)20(15)33-23(42-7)21(22)34-35-37/h12-14H,8-11H2,1-7H3/t13-,14-/m0/s1
InChIKeyZBGSIUHSRYWAEO-KBPBESRZSA-N
XLogP7.29
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.55
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate (CID 166466070) is tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is ZBGSIUHSRYWAEO-KBPBESRZSA-N. The full InChI is InChI=1S/C27H32BrF4N5O4S/c1-25(2,3)40-17(38)11-14-10-13(8-9-36(14)24(39)41-26(4,5)6)37-22-15-12-16(27(30,31)32)18(28)19(29)20(15)33-23(42-7)21(22)34-35-37/h12-14H,8-11H2,1-7H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 678.55 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166466070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).