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

C37H41ClFN7O3S — CID 156892204

IUPACtert-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
SMILESCSc1nc2c(F)c(-c3c(C)c(C)cc4c3cnn4C3CCCCO3)c(Cl)cc2c2c1cnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C37H41ClFN7O3S/c1-20-15-28-25(18-42-46(28)29-9-7-8-14-48-29)30(21(20)2)31-27(38)17-24-33(32(31)39)43-35(50-6)26-19-41-45(34(24)26)23-11-13-44(22(16-23)10-12-40)36(47)49-37(3,4)5/h15,17-19,22-23,29H,7-11,13-14,16H2,1-6H3/t22-,23+,29?/m1/s1
InChIKeyXZUYQTXVVQWMTQ-NIMHCUBFSA-N
MW718.30 g/mol
LogP9.29
Rot. Bonds5

About 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

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 (PubChem CID 156892204) has the molecular formula C37H41ClFN7O3S and a molecular weight of 718.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156892204
Molecular FormulaC37H41ClFN7O3S
Molecular Weight718.30 g/mol
Exact Mass717.27
IUPAC Nametert-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
SMILESCSc1nc2c(F)c(-c3c(C)c(C)cc4c3cnn4C3CCCCO3)c(Cl)cc2c2c1cnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C37H41ClFN7O3S/c1-20-15-28-25(18-42-46(28)29-9-7-8-14-48-29)30(21(20)2)31-27(38)17-24-33(32(31)39)43-35(50-6)26-19-41-45(34(24)26)23-11-13-44(22(16-23)10-12-40)36(47)49-37(3,4)5/h15,17-19,22-23,29H,7-11,13-14,16H2,1-6H3/t22-,23+,29?/m1/s1
InChIKeyXZUYQTXVVQWMTQ-NIMHCUBFSA-N
XLogP9.29
TPSA111.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.30
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 156892373
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-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 166466122
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)-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
2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
CID 163939464
2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 156892332
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-(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,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 135387882

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc2c(F)c(-c3c(C)c(C)cc4c3cnn4C3CCCCO3)c(Cl)cc2c2c1cnn2[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-[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?
The InChIKey is XZUYQTXVVQWMTQ-NIMHCUBFSA-N. The full InChI is InChI=1S/C37H41ClFN7O3S/c1-20-15-28-25(18-42-46(28)29-9-7-8-14-48-29)30(21(20)2)31-27(38)17-24-33(32(31)39)43-35(50-6)26-19-41-45(34(24)26)23-11-13-44(22(16-23)10-12-40)36(47)49-37(3,4)5/h15,17-19,22-23,29H,7-11,13-14,16H2,1-6H3/t22-,23+,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 718.30 g/mol, XLogP of 9.29, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156892204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).