3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile

C22H22FN7O — CID 11154339

IUPAC3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile
SMILESCc1c(C(=O)CCN2CCN(c3cc(F)cc(C#N)c3)CC2)cnn1-c1ncccn1
InChIInChI=1S/C22H22FN7O/c1-16-20(15-27-30(16)22-25-4-2-5-26-22)21(31)3-6-28-7-9-29(10-8-28)19-12-17(14-24)11-18(23)13-19/h2,4-5,11-13,15H,3,6-10H2,1H3
InChIKeyAGCRRASBLQKIER-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.38
Rot. Bonds6

About 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile

3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile (PubChem CID 11154339) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile
PubChem CID11154339
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile
SMILESCc1c(C(=O)CCN2CCN(c3cc(F)cc(C#N)c3)CC2)cnn1-c1ncccn1
InChIInChI=1S/C22H22FN7O/c1-16-20(15-27-30(16)22-25-4-2-5-26-22)21(31)3-6-28-7-9-29(10-8-28)19-12-17(14-24)11-18(23)13-19/h2,4-5,11-13,15H,3,6-10H2,1H3
InChIKeyAGCRRASBLQKIER-UHFFFAOYSA-N
XLogP2.38
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile (CID 11154339) is 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile is Cc1c(C(=O)CCN2CCN(c3cc(F)cc(C#N)c3)CC2)cnn1-c1ncccn1.
What is the InChIKey of 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile?
The InChIKey is AGCRRASBLQKIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-16-20(15-27-30(16)22-25-4-2-5-26-22)21(31)3-6-28-7-9-29(10-8-28)19-12-17(14-24)11-18(23)13-19/h2,4-5,11-13,15H,3,6-10H2,1H3.
What are the key properties of 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile?
3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile has a molecular weight of 419.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 11154339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).