tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate

C28H27ClF2N6O2S — CID 158782928

IUPACtert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(-c3ccc(F)cc3)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C28H27ClF2N6O2S/c1-28(2,3)39-27(38)36-12-10-18(13-17(36)9-11-32)37-25-19-14-20(29)21(15-5-7-16(30)8-6-15)22(31)23(19)33-26(40-4)24(25)34-35-37/h5-8,14,17-18H,9-10,12-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyIRHUQNTTZZWSFX-MSOLQXFVSA-N
MW585.08 g/mol
LogP7.15
Rot. Bonds4

About tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate

tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 158782928) has the molecular formula C28H27ClF2N6O2S and a molecular weight of 585.08 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
PubChem CID158782928
Molecular FormulaC28H27ClF2N6O2S
Molecular Weight585.08 g/mol
Exact Mass584.16
IUPAC Nametert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(-c3ccc(F)cc3)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C28H27ClF2N6O2S/c1-28(2,3)39-27(38)36-12-10-18(13-17(36)9-11-32)37-25-19-14-20(29)21(15-5-7-16(30)8-6-15)22(31)23(19)33-26(40-4)24(25)34-35-37/h5-8,14,17-18H,9-10,12-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyIRHUQNTTZZWSFX-MSOLQXFVSA-N
XLogP7.15
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.08
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate (CID 158782928) is tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate is CSc1nc2c(F)c(-c3ccc(F)cc3)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is IRHUQNTTZZWSFX-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2S/c1-28(2,3)39-27(38)36-12-10-18(13-17(36)9-11-32)37-25-19-14-20(29)21(15-5-7-16(30)8-6-15)22(31)23(19)33-26(40-4)24(25)34-35-37/h5-8,14,17-18H,9-10,12-13H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 585.08 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158782928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).