3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone

C43H40N12O2 — CID 67469262

IUPAC3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone
SMILESCn1c(C(=O)N2CC(c3nccnc3N3CCCCC3)C2)nc2ccccc21.N#Cc1cccc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C22H16N6O.C21H24N6O/c23-11-14-4-3-5-15(10-14)19-20(25-9-8-24-19)16-12-28(13-16)22(29)21-26-17-6-1-2-7-18(17)27-21;1-25-17-8-4-3-7-16(17)24-20(25)21(28)27-13-15(14-27)18-19(23-10-9-22-18)26-11-5-2-6-12-26/h1-10,16H,12-13H2,(H,26,27);3-4,7-10,15H,2,5-6,11-14H2,1H3
InChIKeySONOKAGRFXNMGT-UHFFFAOYSA-N
MW756.88 g/mol
LogP5.72
Rot. Bonds6

About 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone

3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone (PubChem CID 67469262) has the molecular formula C43H40N12O2 and a molecular weight of 756.88 g/mol. Its IUPAC name is 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone
PubChem CID67469262
Molecular FormulaC43H40N12O2
Molecular Weight756.88 g/mol
Exact Mass756.34
IUPAC Name3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone
SMILESCn1c(C(=O)N2CC(c3nccnc3N3CCCCC3)C2)nc2ccccc21.N#Cc1cccc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C22H16N6O.C21H24N6O/c23-11-14-4-3-5-15(10-14)19-20(25-9-8-24-19)16-12-28(13-16)22(29)21-26-17-6-1-2-7-18(17)27-21;1-25-17-8-4-3-7-16(17)24-20(25)21(28)27-13-15(14-27)18-19(23-10-9-22-18)26-11-5-2-6-12-26/h1-10,16H,12-13H2,(H,26,27);3-4,7-10,15H,2,5-6,11-14H2,1H3
InChIKeySONOKAGRFXNMGT-UHFFFAOYSA-N
XLogP5.72
TPSA165.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.88
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone?
The IUPAC name of 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone (CID 67469262) is 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone.
What is the SMILES notation for 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone?
The canonical SMILES for 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone is Cn1c(C(=O)N2CC(c3nccnc3N3CCCCC3)C2)nc2ccccc21.N#Cc1cccc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)c1.
What is the InChIKey of 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone?
The InChIKey is SONOKAGRFXNMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O.C21H24N6O/c23-11-14-4-3-5-15(10-14)19-20(25-9-8-24-19)16-12-28(13-16)22(29)21-26-17-6-1-2-7-18(17)27-21;1-25-17-8-4-3-7-16(17)24-20(25)21(28)27-13-15(14-27)18-19(23-10-9-22-18)26-11-5-2-6-12-26/h1-10,16H,12-13H2,(H,26,27);3-4,7-10,15H,2,5-6,11-14H2,1H3.
What are the key properties of 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone?
3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone has a molecular weight of 756.88 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]benzonitrile;(1-methylbenzimidazol-2-yl)-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 67469262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).