1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone

C22H18FN5O2 — CID 58547124

IUPAC1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone
SMILESCOc1cc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)ccc1F
InChIInChI=1S/C22H18FN5O2/c1-30-18-10-13(6-7-15(18)23)19-20(25-9-8-24-19)14-11-28(12-14)22(29)21-26-16-4-2-3-5-17(16)27-21/h2-10,14H,11-12H2,1H3,(H,26,27)
InChIKeyJXJOUSFJPXKUJH-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.41
Rot. Bonds4

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

1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone (PubChem CID 58547124) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone
PubChem CID58547124
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone
SMILESCOc1cc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)ccc1F
InChIInChI=1S/C22H18FN5O2/c1-30-18-10-13(6-7-15(18)23)19-20(25-9-8-24-19)14-11-28(12-14)22(29)21-26-16-4-2-3-5-17(16)27-21/h2-10,14H,11-12H2,1H3,(H,26,27)
InChIKeyJXJOUSFJPXKUJH-UHFFFAOYSA-N
XLogP3.41
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.41
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-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone (CID 58547124) is 1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone is COc1cc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)ccc1F.
What is the InChIKey of 1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone?
The InChIKey is JXJOUSFJPXKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-30-18-10-13(6-7-15(18)23)19-20(25-9-8-24-19)14-11-28(12-14)22(29)21-26-16-4-2-3-5-17(16)27-21/h2-10,14H,11-12H2,1H3,(H,26,27).
What are the key properties of 1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone?
1H-benzimidazol-2-yl-[3-[3-(4-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone has a molecular weight of 403.42 g/mol, XLogP of 3.41, 4 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-fluoro-3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 58547124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).