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

C30H35F2N5O5S2 — CID 86714778

IUPACtert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(C[S@](=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C30H35F2N5O5S2/c1-18-8-10-20(11-9-18)44(40,41)37-15-22(21-12-19(31)13-34-28(21)37)26-33-14-23(32)27(36-26)35-24(29(2,3)4)16-43(39)17-25(38)42-30(5,6)7/h8-15,24H,16-17H2,1-7H3,(H,33,35,36)/t24?,43-/m0/s1
InChIKeyVVWLYVZVVKYZOJ-FZKWXMIKSA-N
MW647.77 g/mol
LogP5.23
Rot. Bonds9

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

tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate (PubChem CID 86714778) has the molecular formula C30H35F2N5O5S2 and a molecular weight of 647.77 g/mol. Its IUPAC name is tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate
PubChem CID86714778
Molecular FormulaC30H35F2N5O5S2
Molecular Weight647.77 g/mol
Exact Mass647.20
IUPAC Nametert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(C[S@](=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C30H35F2N5O5S2/c1-18-8-10-20(11-9-18)44(40,41)37-15-22(21-12-19(31)13-34-28(21)37)26-33-14-23(32)27(36-26)35-24(29(2,3)4)16-43(39)17-25(38)42-30(5,6)7/h8-15,24H,16-17H2,1-7H3,(H,33,35,36)/t24?,43-/m0/s1
InChIKeyVVWLYVZVVKYZOJ-FZKWXMIKSA-N
XLogP5.23
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate?
The IUPAC name of tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate (CID 86714778) is tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate.
What is the SMILES notation for tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate?
The canonical SMILES for tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(C[S@](=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate?
The InChIKey is VVWLYVZVVKYZOJ-FZKWXMIKSA-N. The full InChI is InChI=1S/C30H35F2N5O5S2/c1-18-8-10-20(11-9-18)44(40,41)37-15-22(21-12-19(31)13-34-28(21)37)26-33-14-23(32)27(36-26)35-24(29(2,3)4)16-43(39)17-25(38)42-30(5,6)7/h8-15,24H,16-17H2,1-7H3,(H,33,35,36)/t24?,43-/m0/s1.
What are the key properties of tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate?
tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate has a molecular weight of 647.77 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(S)-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinyl]acetate is sourced from PubChem (CID 86714778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).