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

C30H35F2N5O6S2 — CID 86714777

IUPACtert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)(=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C30H35F2N5O6S2/c1-18-8-10-20(11-9-18)45(41,42)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)16-44(39,40)17-25(38)43-30(5,6)7/h8-15,24H,16-17H2,1-7H3,(H,33,35,36)/t24-/m1/s1
InChIKeyNFIMNPWYEUCJOD-XMMPIXPASA-N
MW663.77 g/mol
LogP4.90
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]amino]-3,3-dimethylbutyl]sulfonylacetate

tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetate (PubChem CID 86714777) has the molecular formula C30H35F2N5O6S2 and a molecular weight of 663.77 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]amino]-3,3-dimethylbutyl]sulfonylacetate.

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]amino]-3,3-dimethylbutyl]sulfonylacetate
PubChem CID86714777
Molecular FormulaC30H35F2N5O6S2
Molecular Weight663.77 g/mol
Exact Mass663.20
IUPAC Nametert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)(=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C30H35F2N5O6S2/c1-18-8-10-20(11-9-18)45(41,42)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)16-44(39,40)17-25(38)43-30(5,6)7/h8-15,24H,16-17H2,1-7H3,(H,33,35,36)/t24-/m1/s1
InChIKeyNFIMNPWYEUCJOD-XMMPIXPASA-N
XLogP4.90
TPSA150.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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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]amino]-3,3-dimethylbutyl]sulfonylacetate?
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]amino]-3,3-dimethylbutyl]sulfonylacetate (CID 86714777) is tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetate.
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]amino]-3,3-dimethylbutyl]sulfonylacetate?
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]amino]-3,3-dimethylbutyl]sulfonylacetate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)(=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]amino]-3,3-dimethylbutyl]sulfonylacetate?
The InChIKey is NFIMNPWYEUCJOD-XMMPIXPASA-N. The full InChI is InChI=1S/C30H35F2N5O6S2/c1-18-8-10-20(11-9-18)45(41,42)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)16-44(39,40)17-25(38)43-30(5,6)7/h8-15,24H,16-17H2,1-7H3,(H,33,35,36)/t24-/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]amino]-3,3-dimethylbutyl]sulfonylacetate?
tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetate has a molecular weight of 663.77 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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]amino]-3,3-dimethylbutyl]sulfonylacetate is sourced from PubChem (CID 86714777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).