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

C31H29ClN6O3 — CID 86707777

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

2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide (PubChem CID 86707777) has the molecular formula C31H29ClN6O3 and a molecular weight of 569.07 g/mol. Its IUPAC name is 2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide
• PubChem CID: 86707777
• Molecular Formula: C31H29ClN6O3
• Molecular Weight: 569.07 g/mol
• Exact Mass: 568.20
• IUPAC Name: 2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide
• SMILES: CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
• InChI: InChI=1S/C31H29ClN6O3/c1-17(2)37-28-26(36-29(37)23-12-20(13-25(39)34-4)16-35-30(23)41-5)31(40)38(24-14-22(32)11-6-18(24)3)27(28)21-9-7-19(15-33)8-10-21/h6-12,14,16-17,27H,13H2,1-5H3,(H,34,39)
• InChIKey: CHFDCRYERMGCLR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.07
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide (CID 86707777) is 2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide.

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

The canonical SMILES for 2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide is CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1.

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

The InChIKey is CHFDCRYERMGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O3/c1-17(2)37-28-26(36-29(37)23-12-20(13-25(39)34-4)16-35-30(23)41-5)31(40)38(24-14-22(32)11-6-18(24)3)27(28)21-9-7-19(15-33)8-10-21/h6-12,14,16-17,27H,13H2,1-5H3,(H,34,39).

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

2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide has a molecular weight of 569.07 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide is sourced from PubChem (CID 86707777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).