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

C24H27BrFN5O3S — CID 156892284

IUPACtert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCc1cc2c(nc(S(C)=O)c3cnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c(F)c1Br
InChIInChI=1S/C24H27BrFN5O3S/c1-13-10-16-20(19(26)18(13)25)29-22(35(5)33)17-12-28-31(21(16)17)15-7-9-30(14(11-15)6-8-27)23(32)34-24(2,3)4/h10,12,14-15H,6-7,9,11H2,1-5H3/t14-,15+,35?/m1/s1
InChIKeyAIYKDYSBJCDRPS-VVRWCHMWSA-N
MW564.48 g/mol
LogP5.39
Rot. Bonds3

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

tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 156892284) has the molecular formula C24H27BrFN5O3S and a molecular weight of 564.48 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinylpyrazolo[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-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
PubChem CID156892284
Molecular FormulaC24H27BrFN5O3S
Molecular Weight564.48 g/mol
Exact Mass563.10
IUPAC Nametert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCc1cc2c(nc(S(C)=O)c3cnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c(F)c1Br
InChIInChI=1S/C24H27BrFN5O3S/c1-13-10-16-20(19(26)18(13)25)29-22(35(5)33)17-12-28-31(21(16)17)15-7-9-30(14(11-15)6-8-27)23(32)34-24(2,3)4/h10,12,14-15H,6-7,9,11H2,1-5H3/t14-,15+,35?/m1/s1
InChIKeyAIYKDYSBJCDRPS-VVRWCHMWSA-N
XLogP5.39
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 55.39
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-methylsulfinylpyrazolo[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-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate (CID 156892284) is tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinylpyrazolo[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-methylsulfinylpyrazolo[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-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is Cc1cc2c(nc(S(C)=O)c3cnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c(F)c1Br.
What is the InChIKey of tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is AIYKDYSBJCDRPS-VVRWCHMWSA-N. The full InChI is InChI=1S/C24H27BrFN5O3S/c1-13-10-16-20(19(26)18(13)25)29-22(35(5)33)17-12-28-31(21(16)17)15-7-9-30(14(11-15)6-8-27)23(32)34-24(2,3)4/h10,12,14-15H,6-7,9,11H2,1-5H3/t14-,15+,35?/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-(7-bromo-6-fluoro-8-methyl-4-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 564.48 g/mol, XLogP of 5.39, 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-methylsulfinylpyrazolo[4,5-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156892284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).