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

C31H33FN8O2S — CID 166466122

IUPACtert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(-c3nn(C)c4ccccc34)c(C)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C31H33FN8O2S/c1-17-15-21-26(24(32)23(17)25-20-9-7-8-10-22(20)38(5)36-25)34-29(43-6)27-28(21)40(37-35-27)19-12-14-39(18(16-19)11-13-33)30(41)42-31(2,3)4/h7-10,15,18-19H,11-12,14,16H2,1-6H3/t18-,19+/m1/s1
InChIKeyIJSFAPMXIIOGSH-MOPGFXCFSA-N
MW600.72 g/mol
LogP6.56
Rot. Bonds4

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

tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 166466122) has the molecular formula C31H33FN8O2S and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID166466122
Molecular FormulaC31H33FN8O2S
Molecular Weight600.72 g/mol
Exact Mass600.24
IUPAC Nametert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(-c3nn(C)c4ccccc34)c(C)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C31H33FN8O2S/c1-17-15-21-26(24(32)23(17)25-20-9-7-8-10-22(20)38(5)36-25)34-29(43-6)27-28(21)40(37-35-27)19-12-14-39(18(16-19)11-13-33)30(41)42-31(2,3)4/h7-10,15,18-19H,11-12,14,16H2,1-6H3/t18-,19+/m1/s1
InChIKeyIJSFAPMXIIOGSH-MOPGFXCFSA-N
XLogP6.56
TPSA114.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-4-[7-(2-chloro-3-methylphenyl)-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 157179554
tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 158637859
tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
CID 157249506
tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
CID 156892382
tert-butyl (2S,4S)-4-[8-chloro-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 156892204
tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
CID 168734489
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 156892334
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 161463660
tert-butyl (2S,4S)-4-[7-bromo-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 166466252
2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 160659977
tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 166803450
2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 159105977

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 166466122) is tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is CSc1nc2c(F)c(-c3nn(C)c4ccccc34)c(C)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is IJSFAPMXIIOGSH-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H33FN8O2S/c1-17-15-21-26(24(32)23(17)25-20-9-7-8-10-22(20)38(5)36-25)34-29(43-6)27-28(21)40(37-35-27)19-12-14-39(18(16-19)11-13-33)30(41)42-31(2,3)4/h7-10,15,18-19H,11-12,14,16H2,1-6H3/t18-,19+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 600.72 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166466122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).