5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C21H22FN7O — CID 118294817

IUPAC5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(C2(F)CCN(C)CC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C21H22FN7O/c1-29-7-5-21(22,6-8-29)14-3-4-16(18(9-14)30-2)17-10-19(28-27-17)26-20-13-24-15(11-23)12-25-20/h3-4,9-10,12-13H,5-8H2,1-2H3,(H2,25,26,27,28)
InChIKeyKISVSPULDAHNHY-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.38
Rot. Bonds5

About 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118294817) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID118294817
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(C2(F)CCN(C)CC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C21H22FN7O/c1-29-7-5-21(22,6-8-29)14-3-4-16(18(9-14)30-2)17-10-19(28-27-17)26-20-13-24-15(11-23)12-25-20/h3-4,9-10,12-13H,5-8H2,1-2H3,(H2,25,26,27,28)
InChIKeyKISVSPULDAHNHY-UHFFFAOYSA-N
XLogP3.38
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 118294817) is 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(C2(F)CCN(C)CC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is KISVSPULDAHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-29-7-5-21(22,6-8-29)14-3-4-16(18(9-14)30-2)17-10-19(28-27-17)26-20-13-24-15(11-23)12-25-20/h3-4,9-10,12-13H,5-8H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 407.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118294817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).