5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]

C19H20FN5O2S — CID 24971384

IUPAC5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
SMILESCS(=O)(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12
InChIInChI=1S/C19H20FN5O2S/c1-28(26,27)24-8-5-19(6-9-24)11-25(16-3-2-13(20)10-15(16)19)18-14-4-7-21-17(14)22-12-23-18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,21,22,23)
InChIKeyQNIZDHODQALCHO-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.54
Rot. Bonds2

About 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]

5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] (PubChem CID 24971384) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
PubChem CID24971384
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
SMILESCS(=O)(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12
InChIInChI=1S/C19H20FN5O2S/c1-28(26,27)24-8-5-19(6-9-24)11-25(16-3-2-13(20)10-15(16)19)18-14-4-7-21-17(14)22-12-23-18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,21,22,23)
InChIKeyQNIZDHODQALCHO-UHFFFAOYSA-N
XLogP2.54
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] (CID 24971384) is 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] is CS(=O)(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12.
What is the InChIKey of 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The InChIKey is QNIZDHODQALCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-28(26,27)24-8-5-19(6-9-24)11-25(16-3-2-13(20)10-15(16)19)18-14-4-7-21-17(14)22-12-23-18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,21,22,23).
What are the key properties of 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] has a molecular weight of 401.47 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1'-methylsulfonyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 24971384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).