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

C24H27BrFN5O2S — CID 156892247

IUPACtert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C)cc2c2c1cnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C24H27BrFN5O2S/c1-13-10-16-20(19(26)18(13)25)29-22(34-5)17-12-28-31(21(16)17)15-7-9-30(14(11-15)6-8-27)23(32)33-24(2,3)4/h10,12,14-15H,6-7,9,11H2,1-5H3/t14-,15+/m1/s1
InChIKeyDZANYBDEKVNHLP-CABCVRRESA-N
MW548.48 g/mol
LogP6.37
Rot. Bonds3

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

tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 156892247) has the molecular formula C24H27BrFN5O2S and a molecular weight of 548.48 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
PubChem CID156892247
Molecular FormulaC24H27BrFN5O2S
Molecular Weight548.48 g/mol
Exact Mass547.11
IUPAC Nametert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C)cc2c2c1cnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C24H27BrFN5O2S/c1-13-10-16-20(19(26)18(13)25)29-22(34-5)17-12-28-31(21(16)17)15-7-9-30(14(11-15)6-8-27)23(32)33-24(2,3)4/h10,12,14-15H,6-7,9,11H2,1-5H3/t14-,15+/m1/s1
InChIKeyDZANYBDEKVNHLP-CABCVRRESA-N
XLogP6.37
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (CID 156892247) is tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(C)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-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is DZANYBDEKVNHLP-CABCVRRESA-N. The full InChI is InChI=1S/C24H27BrFN5O2S/c1-13-10-16-20(19(26)18(13)25)29-22(34-5)17-12-28-31(21(16)17)15-7-9-30(14(11-15)6-8-27)23(32)33-24(2,3)4/h10,12,14-15H,6-7,9,11H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 548.48 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156892247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).