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

C20H20FN5O — CID 24971383

IUPAC1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12
InChIInChI=1S/C20H20FN5O/c1-13(27)25-8-5-20(6-9-25)11-26(17-3-2-14(21)10-16(17)20)19-15-4-7-22-18(15)23-12-24-19/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,22,23,24)
InChIKeyPIIVXMNAKBBMBD-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.13
Rot. Bonds1

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

1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone (PubChem CID 24971383) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
PubChem CID24971383
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12
InChIInChI=1S/C20H20FN5O/c1-13(27)25-8-5-20(6-9-25)11-26(17-3-2-14(21)10-16(17)20)19-15-4-7-22-18(15)23-12-24-19/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,22,23,24)
InChIKeyPIIVXMNAKBBMBD-UHFFFAOYSA-N
XLogP3.13
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone (CID 24971383) is 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12.
What is the InChIKey of 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The InChIKey is PIIVXMNAKBBMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-13(27)25-8-5-20(6-9-25)11-26(17-3-2-14(21)10-16(17)20)19-15-4-7-22-18(15)23-12-24-19/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,22,23,24).
What are the key properties of 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone has a molecular weight of 365.41 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 24971383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).