2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one

C22H16BrClF2N6O — CID 121282696

About 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one

2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 121282696) has the molecular formula C22H16BrClF2N6O and a molecular weight of 533.76 g/mol. Its IUPAC name is 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 121282696
• Molecular Formula: C22H16BrClF2N6O
• Molecular Weight: 533.76 g/mol
• Exact Mass: 532.02
• IUPAC Name: 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: C=CCn1c(Br)nc2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3c1)C2=O
• InChI: InChI=1S/C22H16BrClF2N6O/c1-3-8-30-17-15(27-22(30)23)21(33)32(16(17)12-4-6-13(24)7-5-12)14-9-11(2)19-28-29-20(18(25)26)31(19)10-14/h3-7,9-10,16,18H,1,8H2,2H3
• InChIKey: JZQCTQMACGLVSN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 68.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 121282696) is 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one is C=CCn1c(Br)nc2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3c1)C2=O.

What is the InChIKey of 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is JZQCTQMACGLVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClF2N6O/c1-3-8-30-17-15(27-22(30)23)21(33)32(16(17)12-4-6-13(24)7-5-12)14-9-11(2)19-28-29-20(18(25)26)31(19)10-14/h3-7,9-10,16,18H,1,8H2,2H3.

What are the key properties of 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one?

2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 533.76 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 121282696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).