5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile

C19H21F2N5O — CID 118309426

IUPAC5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile
SMILESCC(C)Nc1nc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H21F2N5O/c1-12(2)24-18-19(23-11-14(10-22)25-18)26-7-5-15(6-8-26)27-17-4-3-13(20)9-16(17)21/h3-4,9,11-12,15H,5-8H2,1-2H3,(H,24,25)
InChIKeyPJPUXSYJYLFQDS-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.49
Rot. Bonds5

About 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile

5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile (PubChem CID 118309426) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile
PubChem CID118309426
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC Name5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile
SMILESCC(C)Nc1nc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H21F2N5O/c1-12(2)24-18-19(23-11-14(10-22)25-18)26-7-5-15(6-8-26)27-17-4-3-13(20)9-16(17)21/h3-4,9,11-12,15H,5-8H2,1-2H3,(H,24,25)
InChIKeyPJPUXSYJYLFQDS-UHFFFAOYSA-N
XLogP3.49
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile?
The IUPAC name of 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile (CID 118309426) is 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile?
The canonical SMILES for 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile is CC(C)Nc1nc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile?
The InChIKey is PJPUXSYJYLFQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O/c1-12(2)24-18-19(23-11-14(10-22)25-18)26-7-5-15(6-8-26)27-17-4-3-13(20)9-16(17)21/h3-4,9,11-12,15H,5-8H2,1-2H3,(H,24,25).
What are the key properties of 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile?
5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile has a molecular weight of 373.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 118309426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).