4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

C30H25ClN6O2 — CID 86766946

About 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (PubChem CID 86766946) has the molecular formula C30H25ClN6O2 and a molecular weight of 537.02 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
• PubChem CID: 86766946
• Molecular Formula: C30H25ClN6O2
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.17
• IUPAC Name: 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
• SMILES: COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C30H25ClN6O2/c1-17(2)36-28-26(35-29(36)23-14-22(11-12-32)34-16-25(23)39-4)30(38)37(24-13-21(31)10-5-18(24)3)27(28)20-8-6-19(15-33)7-9-20/h5-10,13-14,16-17,27H,11H2,1-4H3
• InChIKey: ACEGVIRLYYSHCR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 107.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?

The IUPAC name of 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (CID 86766946) is 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?

The canonical SMILES for 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O.

What is the InChIKey of 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?

The InChIKey is ACEGVIRLYYSHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O2/c1-17(2)36-28-26(35-29(36)23-14-22(11-12-32)34-16-25(23)39-4)30(38)37(24-13-21(31)10-5-18(24)3)27(28)20-8-6-19(15-33)7-9-20/h5-10,13-14,16-17,27H,11H2,1-4H3.

What are the key properties of 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?

4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile has a molecular weight of 537.02 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is sourced from PubChem (CID 86766946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).