tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate

C31H36F2N4O5S2 — CID 158956368

IUPACtert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H](CS(=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C31H36F2N4O5S2/c1-19-8-10-22(11-9-19)44(40,41)37-16-24(23-13-21(32)14-35-29(23)37)28-34-15-25(33)26(36-28)12-20(30(2,3)4)17-43(39)18-27(38)42-31(5,6)7/h8-11,13-16,20H,12,17-18H2,1-7H3/t20-,43?/m1/s1
InChIKeyYTPPSXNIKJRPGV-JAKUODNGSA-N
MW646.78 g/mol
LogP5.61
Rot. Bonds9

About tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate

tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate (PubChem CID 158956368) has the molecular formula C31H36F2N4O5S2 and a molecular weight of 646.78 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate
PubChem CID158956368
Molecular FormulaC31H36F2N4O5S2
Molecular Weight646.78 g/mol
Exact Mass646.21
IUPAC Nametert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H](CS(=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C31H36F2N4O5S2/c1-19-8-10-22(11-9-19)44(40,41)37-16-24(23-13-21(32)14-35-29(23)37)28-34-15-25(33)26(36-28)12-20(30(2,3)4)17-43(39)18-27(38)42-31(5,6)7/h8-11,13-16,20H,12,17-18H2,1-7H3/t20-,43?/m1/s1
InChIKeyYTPPSXNIKJRPGV-JAKUODNGSA-N
XLogP5.61
TPSA121.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate with MolForge

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Related Compounds

Propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 58057723
7-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine
CID 58057747
Tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 58057815
1-(benzenesulfonyl)-5-fluoro-2-[(E)-1-[4-(2-methoxyethylsulfonyl)phenyl]-3-methylbut-1-enyl]pyrrolo[2,3-b]pyridine
CID 67228550
1-benzenesulfonyl-5-fluoro-2-{1-[4-(2-methoxy-ethanesulfonyl)-phenyl]-3-methyl-but-1-enyl}-1H-pyrrolo[2,3-b]pyridine
CID 67228551
1-benzenesulfonyl-5-fluoro-2-[1-(4-methanesulfonyl-phenyl)-2-(tetrahydro-pyran-4-yl)-vinyl]-1H-pyrrolo[2,3-b]pyridine
CID 67228859
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine
CID 67229028
1-benzenesulfonyl-2-{2-cyclopentyl-1-[4-(2-methoxy-ethanesulfonyl)-phenyl]-vinyl}-5-fluoro-1H-pyrrolo[2,3-b]pyridine
CID 67229030
1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine
CID 67229148
1-benzenesulfonyl-5-fluoro-2-[1-(4-methanesulfonyl-phenyl)-3-methyl-but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 67229149
1-benzenesulfonyl-5-fluoro-2-[1-[4-(2-methoxy-ethanesulfonyl)-phenyl]-2-(tetrahydro-pyran-4-yl)-vinyl]-1H-pyrrolo[2,3-b]pyridine
CID 67229401
5-Fluoro-3-(5-fluoro-4-methylsulfanyl-pyrimidin-2-yl)-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridine
CID 67285948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate?
The IUPAC name of tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate (CID 158956368) is tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H](CS(=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate?
The InChIKey is YTPPSXNIKJRPGV-JAKUODNGSA-N. The full InChI is InChI=1S/C31H36F2N4O5S2/c1-19-8-10-22(11-9-19)44(40,41)37-16-24(23-13-21(32)14-35-29(23)37)28-34-15-25(33)26(36-28)12-20(30(2,3)4)17-43(39)18-27(38)42-31(5,6)7/h8-11,13-16,20H,12,17-18H2,1-7H3/t20-,43?/m1/s1.
What are the key properties of tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate?
tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate has a molecular weight of 646.78 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetate is sourced from PubChem (CID 158956368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).