tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate

C29H29Cl2FN6O2S — CID 162136260

IUPACtert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(-c3cccc(Cl)c3C)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C29H29Cl2FN6O2S/c1-15-18(7-6-8-20(15)30)22-21(31)14-19-24(23(22)32)34-27(41-5)25-26(19)38(36-35-25)17-10-12-37(16(13-17)9-11-33)28(39)40-29(2,3)4/h6-8,14,16-17H,9-10,12-13H2,1-5H3/t16-,17+/m1/s1
InChIKeyZJIGBTDZTSPGOW-SJORKVTESA-N
MW615.56 g/mol
LogP7.98
Rot. Bonds4

About tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate

tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 162136260) has the molecular formula C29H29Cl2FN6O2S and a molecular weight of 615.56 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
PubChem CID162136260
Molecular FormulaC29H29Cl2FN6O2S
Molecular Weight615.56 g/mol
Exact Mass614.14
IUPAC Nametert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(-c3cccc(Cl)c3C)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C29H29Cl2FN6O2S/c1-15-18(7-6-8-20(15)30)22-21(31)14-19-24(23(22)32)34-27(41-5)25-26(19)38(36-35-25)17-10-12-37(16(13-17)9-11-33)28(39)40-29(2,3)4/h6-8,14,16-17H,9-10,12-13H2,1-5H3/t16-,17+/m1/s1
InChIKeyZJIGBTDZTSPGOW-SJORKVTESA-N
XLogP7.98
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.56
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-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-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate (CID 162136260) is tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-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-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate is CSc1nc2c(F)c(-c3cccc(Cl)c3C)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-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is ZJIGBTDZTSPGOW-SJORKVTESA-N. The full InChI is InChI=1S/C29H29Cl2FN6O2S/c1-15-18(7-6-8-20(15)30)22-21(31)14-19-24(23(22)32)34-27(41-5)25-26(19)38(36-35-25)17-10-12-37(16(13-17)9-11-33)28(39)40-29(2,3)4/h6-8,14,16-17H,9-10,12-13H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 615.56 g/mol, XLogP of 7.98, 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-7-(3-chloro-2-methylphenyl)-6-fluoro-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 162136260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).