1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone

C20H20F2N6O — CID 58547040

IUPAC1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC(F)(F)CC2)C1
InChIInChI=1S/C20H20F2N6O/c21-20(22)5-9-27(10-6-20)18-16(23-7-8-24-18)13-11-28(12-13)19(29)17-25-14-3-1-2-4-15(14)26-17/h1-4,7-8,13H,5-6,9-12H2,(H,25,26)
InChIKeyPKZGUAITGZXPOS-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.83
Rot. Bonds3

About 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone

1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone (PubChem CID 58547040) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone
PubChem CID58547040
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC(F)(F)CC2)C1
InChIInChI=1S/C20H20F2N6O/c21-20(22)5-9-27(10-6-20)18-16(23-7-8-24-18)13-11-28(12-13)19(29)17-25-14-3-1-2-4-15(14)26-17/h1-4,7-8,13H,5-6,9-12H2,(H,25,26)
InChIKeyPKZGUAITGZXPOS-UHFFFAOYSA-N
XLogP2.83
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone (CID 58547040) is 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone is O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC(F)(F)CC2)C1.
What is the InChIKey of 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone?
The InChIKey is PKZGUAITGZXPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O/c21-20(22)5-9-27(10-6-20)18-16(23-7-8-24-18)13-11-28(12-13)19(29)17-25-14-3-1-2-4-15(14)26-17/h1-4,7-8,13H,5-6,9-12H2,(H,25,26).
What are the key properties of 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone?
1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone has a molecular weight of 398.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[3-[3-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 58547040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).