3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea

C21H25F2N5O2 — CID 10136719

IUPAC3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cc(F)cc(F)c3)cn2)CC1
InChIInChI=1S/C21H25F2N5O2/c1-13(2)20(29)28-6-4-17(5-7-28)27(3)21(30)26-19-12-24-18(11-25-19)14-8-15(22)10-16(23)9-14/h8-13,17H,4-7H2,1-3H3,(H,25,26,30)
InChIKeySZXQOXAOZKJOOZ-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.53
Rot. Bonds4

About 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea

3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea (PubChem CID 10136719) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
PubChem CID10136719
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cc(F)cc(F)c3)cn2)CC1
InChIInChI=1S/C21H25F2N5O2/c1-13(2)20(29)28-6-4-17(5-7-28)27(3)21(30)26-19-12-24-18(11-25-19)14-8-15(22)10-16(23)9-14/h8-13,17H,4-7H2,1-3H3,(H,25,26,30)
InChIKeySZXQOXAOZKJOOZ-UHFFFAOYSA-N
XLogP3.53
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The IUPAC name of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea (CID 10136719) is 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea is CC(C)C(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cc(F)cc(F)c3)cn2)CC1.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The InChIKey is SZXQOXAOZKJOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-13(2)20(29)28-6-4-17(5-7-28)27(3)21(30)26-19-12-24-18(11-25-19)14-8-15(22)10-16(23)9-14/h8-13,17H,4-7H2,1-3H3,(H,25,26,30).
What are the key properties of 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea has a molecular weight of 417.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 10136719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).