4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine

C86H79F3N16O4 — CID 157164962

About 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine

4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine (PubChem CID 157164962) has the molecular formula C86H79F3N16O4 and a molecular weight of 1457.68 g/mol. Its IUPAC name is 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine.

Molecular Properties

• Compound Name: 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine
• PubChem CID: 157164962
• Molecular Formula: C86H79F3N16O4
• Molecular Weight: 1457.68 g/mol
• Exact Mass: 1456.64
• IUPAC Name: 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine
• SMILES: CC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C(N)F)nc12.CC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3(F)F)nc12.Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]cnc12.Cc1nc2c(-c3c(C)ccc4ccccc34)cc(-c3c(C)noc3C)cc2[nH]1
• InChI: InChI=1S/C24H21N3O.C22H18N4O.C21H20F2N4O.C19H20FN5O/c1-13-9-10-17-7-5-6-8-19(17)22(13)20-11-18(23-14(2)27-28-15(23)3)12-21-24(20)26-16(4)25-21;1-12-6-7-18-16(5-4-8-23-18)20(12)17-9-15(10-19-22(17)25-11-24-19)21-13(2)26-27-14(21)3;1-9-8-24-10(2)17(9)14-5-13(18-11(3)27-28-12(18)4)6-16-19(14)26-20(25-16)15-7-21(15,22)23;1-8-7-22-9(2)15(8)13-5-12(16-10(3)25-26-11(16)4)6-14-17(13)24-19(23-14)18(20)21/h5-12H,1-4H3,(H,25,26);4-11H,1-3H3,(H,24,25);5-6,15H,7-8H2,1-4H3,(H,25,26);5-6,18H,7,21H2,1-4H3,(H,23,24)
• InChIKey: AMUKIXMXWVUNJA-UHFFFAOYSA-N
• XLogP: 20.85
• TPSA: 282.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.68
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine?

The IUPAC name of 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine (CID 157164962) is 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine.

What is the SMILES notation for 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine?

The canonical SMILES for 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine is CC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C(N)F)nc12.CC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3(F)F)nc12.Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]cnc12.Cc1nc2c(-c3c(C)ccc4ccccc34)cc(-c3c(C)noc3C)cc2[nH]1.

What is the InChIKey of 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine?

The InChIKey is AMUKIXMXWVUNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O.C22H18N4O.C21H20F2N4O.C19H20FN5O/c1-13-9-10-17-7-5-6-8-19(17)22(13)20-11-18(23-14(2)27-28-15(23)3)12-21-24(20)26-16(4)25-21;1-12-6-7-18-16(5-4-8-23-18)20(12)17-9-15(10-19-22(17)25-11-24-19)21-13(2)26-27-14(21)3;1-9-8-24-10(2)17(9)14-5-13(18-11(3)27-28-12(18)4)6-16-19(14)26-20(25-16)15-7-21(15,22)23;1-8-7-22-9(2)15(8)13-5-12(16-10(3)25-26-11(16)4)6-14-17(13)24-19(23-14)18(20)21/h5-12H,1-4H3,(H,25,26);4-11H,1-3H3,(H,24,25);5-6,15H,7-8H2,1-4H3,(H,25,26);5-6,18H,7,21H2,1-4H3,(H,23,24).

What are the key properties of 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine?

4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine has a molecular weight of 1457.68 g/mol, XLogP of 20.85, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(2-methylnaphthalen-1-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine is sourced from PubChem (CID 157164962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).