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

C21H21F2N7O — CID 118294621

IUPAC5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(C2CCN(C)CC2(F)F)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C21H21F2N7O/c1-30-6-5-16(21(22,23)12-30)13-3-4-15(18(7-13)31-2)17-8-19(29-28-17)27-20-11-25-14(9-24)10-26-20/h3-4,7-8,10-11,16H,5-6,12H2,1-2H3,(H2,26,27,28,29)
InChIKeyAZAHMQUYAJLCNE-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.54
Rot. Bonds5

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

5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118294621) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID118294621
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(C2CCN(C)CC2(F)F)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C21H21F2N7O/c1-30-6-5-16(21(22,23)12-30)13-3-4-15(18(7-13)31-2)17-8-19(29-28-17)27-20-11-25-14(9-24)10-26-20/h3-4,7-8,10-11,16H,5-6,12H2,1-2H3,(H2,26,27,28,29)
InChIKeyAZAHMQUYAJLCNE-UHFFFAOYSA-N
XLogP3.54
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 118294621) is 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(C2CCN(C)CC2(F)F)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is AZAHMQUYAJLCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-30-6-5-16(21(22,23)12-30)13-3-4-15(18(7-13)31-2)17-8-19(29-28-17)27-20-11-25-14(9-24)10-26-20/h3-4,7-8,10-11,16H,5-6,12H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 425.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118294621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).