3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile

C26H24FN5 — CID 10310103

IUPAC3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIInChI=1S/C26H24FN5/c27-21-4-6-22(7-5-21)32-18-24(19-9-15-31(16-10-19)14-1-11-28)23-17-20(3-8-25(23)32)26-29-12-2-13-30-26/h2-8,12-13,17-19H,1,9-10,14-16H2
InChIKeyALBWWALSEOWKRA-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.32
Rot. Bonds5

About 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile

3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile (PubChem CID 10310103) has the molecular formula C26H24FN5 and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile
PubChem CID10310103
Molecular FormulaC26H24FN5
Molecular Weight425.51 g/mol
Exact Mass425.20
IUPAC Name3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIInChI=1S/C26H24FN5/c27-21-4-6-22(7-5-21)32-18-24(19-9-15-31(16-10-19)14-1-11-28)23-17-20(3-8-25(23)32)26-29-12-2-13-30-26/h2-8,12-13,17-19H,1,9-10,14-16H2
InChIKeyALBWWALSEOWKRA-UHFFFAOYSA-N
XLogP5.32
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile (CID 10310103) is 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile is N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1.
What is the InChIKey of 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile?
The InChIKey is ALBWWALSEOWKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5/c27-21-4-6-22(7-5-21)32-18-24(19-9-15-31(16-10-19)14-1-11-28)23-17-20(3-8-25(23)32)26-29-12-2-13-30-26/h2-8,12-13,17-19H,1,9-10,14-16H2.
What are the key properties of 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile?
3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile has a molecular weight of 425.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 10310103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).