1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone

C25H21N7O3 — CID 59351219

About 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone

1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 59351219) has the molecular formula C25H21N7O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
• PubChem CID: 59351219
• Molecular Formula: C25H21N7O3
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.17
• IUPAC Name: 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
• SMILES: Cc1noc([C@H]2CCN(c3nccnc3Oc3ccc(C(=O)c4nc5ccccc5[nH]4)cc3)C2)n1
• InChI: InChI=1S/C25H21N7O3/c1-15-28-24(35-31-15)17-10-13-32(14-17)23-25(27-12-11-26-23)34-18-8-6-16(7-9-18)21(33)22-29-19-4-2-3-5-20(19)30-22/h2-9,11-12,17H,10,13-14H2,1H3,(H,29,30)/t17-/m0/s1
• InChIKey: LBHMSERLJCFVSG-KRWDZBQOSA-N
• XLogP: 4.06
• TPSA: 122.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?

The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone (CID 59351219) is 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone.

What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?

The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone is Cc1noc([C@H]2CCN(c3nccnc3Oc3ccc(C(=O)c4nc5ccccc5[nH]4)cc3)C2)n1.

What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?

The InChIKey is LBHMSERLJCFVSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21N7O3/c1-15-28-24(35-31-15)17-10-13-32(14-17)23-25(27-12-11-26-23)34-18-8-6-16(7-9-18)21(33)22-29-19-4-2-3-5-20(19)30-22/h2-9,11-12,17H,10,13-14H2,1H3,(H,29,30)/t17-/m0/s1.

What are the key properties of 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?

1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 467.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl-[4-[3-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 59351219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).