3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile

C18H20F2N8 — CID 175648763

IUPAC3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN(c2cc(N3CCC(F)(F)CC3)ncn2)CC1
InChIInChI=1S/C18H20F2N8/c19-18(20)1-5-26(6-2-18)15-11-16(25-13-24-15)27-7-9-28(10-8-27)17-14(12-21)22-3-4-23-17/h3-4,11,13H,1-2,5-10H2
InChIKeyBQHMNJACKQSNIR-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.70
Rot. Bonds3

About 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile

3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 175648763) has the molecular formula C18H20F2N8 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID175648763
Molecular FormulaC18H20F2N8
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN(c2cc(N3CCC(F)(F)CC3)ncn2)CC1
InChIInChI=1S/C18H20F2N8/c19-18(20)1-5-26(6-2-18)15-11-16(25-13-24-15)27-7-9-28(10-8-27)17-14(12-21)22-3-4-23-17/h3-4,11,13H,1-2,5-10H2
InChIKeyBQHMNJACKQSNIR-UHFFFAOYSA-N
XLogP1.70
TPSA85.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 175648763) is 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN(c2cc(N3CCC(F)(F)CC3)ncn2)CC1.
What is the InChIKey of 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is BQHMNJACKQSNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N8/c19-18(20)1-5-26(6-2-18)15-11-16(25-13-24-15)27-7-9-28(10-8-27)17-14(12-21)22-3-4-23-17/h3-4,11,13H,1-2,5-10H2.
What are the key properties of 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 386.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 175648763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).