4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile

C23H22FN7O — CID 67633261

IUPAC4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile
SMILESCCc1cnc(N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)nc1
InChIInChI=1S/C23H22FN7O/c1-2-16-12-27-23(28-13-16)30-7-5-19(6-8-30)31-21(11-26)18(14-29-31)15-32-22-4-3-17(10-25)9-20(22)24/h3-4,9,12-14,19H,2,5-8,15H2,1H3
InChIKeySFWORIUDBFNINU-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.54
Rot. Bonds6

About 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile

4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile (PubChem CID 67633261) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile
PubChem CID67633261
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile
SMILESCCc1cnc(N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)nc1
InChIInChI=1S/C23H22FN7O/c1-2-16-12-27-23(28-13-16)30-7-5-19(6-8-30)31-21(11-26)18(14-29-31)15-32-22-4-3-17(10-25)9-20(22)24/h3-4,9,12-14,19H,2,5-8,15H2,1H3
InChIKeySFWORIUDBFNINU-UHFFFAOYSA-N
XLogP3.54
TPSA103.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile?
The IUPAC name of 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile (CID 67633261) is 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile?
The canonical SMILES for 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile is CCc1cnc(N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)nc1.
What is the InChIKey of 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile?
The InChIKey is SFWORIUDBFNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-2-16-12-27-23(28-13-16)30-7-5-19(6-8-30)31-21(11-26)18(14-29-31)15-32-22-4-3-17(10-25)9-20(22)24/h3-4,9,12-14,19H,2,5-8,15H2,1H3.
What are the key properties of 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile?
4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile has a molecular weight of 431.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-fluorophenoxy)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazole-5-carbonitrile is sourced from PubChem (CID 67633261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).