4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C88H99Cl3F6N18O8 — CID 159355878

About 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 159355878) has the molecular formula C88H99Cl3F6N18O8 and a molecular weight of 1757.22 g/mol. Its IUPAC name is 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 159355878
• Molecular Formula: C88H99Cl3F6N18O8
• Molecular Weight: 1757.22 g/mol
• Exact Mass: 1754.69
• IUPAC Name: 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: COCCN1CCN(CC(F)(F)c2cc(C)c3nc(-c4c(NC[C@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1.Cc1cc(C(F)(F)C(=O)N2CCN(C)C(C)C2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cc1cc(C(F)(F)CN2CCN(C)C(C)C2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C30H35ClF2N6O3.C29H31ClF2N6O3.C29H33ClF2N6O2/c1-19-14-21(30(32,33)18-39-10-8-38(9-11-39)12-13-42-2)16-24-27(19)37-28(36-24)26-23(6-7-34-29(26)41)35-17-25(40)20-4-3-5-22(31)15-20;1-16-11-19(29(31,32)28(41)38-10-9-37(3)17(2)15-38)13-22-25(16)36-26(35-22)24-21(7-8-33-27(24)40)34-14-23(39)18-5-4-6-20(30)12-18;1-17-11-20(29(31,32)16-38-10-9-37(3)18(2)15-38)13-23-26(17)36-27(35-23)25-22(7-8-33-28(25)40)34-14-24(39)19-5-4-6-21(30)12-19/h3-7,14-16,25,40H,8-13,17-18H2,1-2H3,(H,36,37)(H2,34,35,41);4-8,11-13,17,23,39H,9-10,14-15H2,1-3H3,(H,35,36)(H2,33,34,40);4-8,11-13,18,24,39H,9-10,14-16H2,1-3H3,(H,35,36)(H2,33,34,40)/t25-;17?,23-;18?,24-/m000/s1
• InChIKey: LHXIREQYYLHRQW-HYANUUDKSA-N
• XLogP: 13.41
• TPSA: 327.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1757.22
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 159355878) is 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is COCCN1CCN(CC(F)(F)c2cc(C)c3nc(-c4c(NC[C@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1.Cc1cc(C(F)(F)C(=O)N2CCN(C)C(C)C2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cc1cc(C(F)(F)CN2CCN(C)C(C)C2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is LHXIREQYYLHRQW-HYANUUDKSA-N. The full InChI is InChI=1S/C30H35ClF2N6O3.C29H31ClF2N6O3.C29H33ClF2N6O2/c1-19-14-21(30(32,33)18-39-10-8-38(9-11-39)12-13-42-2)16-24-27(19)37-28(36-24)26-23(6-7-34-29(26)41)35-17-25(40)20-4-3-5-22(31)15-20;1-16-11-19(29(31,32)28(41)38-10-9-37(3)17(2)15-38)13-22-25(16)36-26(35-22)24-21(7-8-33-27(24)40)34-14-23(39)18-5-4-6-20(30)12-18;1-17-11-20(29(31,32)16-38-10-9-37(3)18(2)15-38)13-23-26(17)36-27(35-23)25-22(7-8-33-28(25)40)34-14-24(39)19-5-4-6-21(30)12-19/h3-7,14-16,25,40H,8-13,17-18H2,1-2H3,(H,36,37)(H2,34,35,41);4-8,11-13,17,23,39H,9-10,14-15H2,1-3H3,(H,35,36)(H2,33,34,40);4-8,11-13,18,24,39H,9-10,14-16H2,1-3H3,(H,35,36)(H2,33,34,40)/t25-;17?,23-;18?,24-/m000/s1.

What are the key properties of 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 1757.22 g/mol, XLogP of 13.41, 26 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1,1-difluoro-2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoroethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[2-(3,4-dimethylpiperazin-1-yl)-1,1-difluoro-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 159355878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).