4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C109H130BrCl3F4N26O10 — CID 160625014

About 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 160625014) has the molecular formula C109H130BrCl3F4N26O10 and a molecular weight of 2226.67 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 160625014
• Molecular Formula: C109H130BrCl3F4N26O10
• Molecular Weight: 2226.67 g/mol
• Exact Mass: 2222.86
• IUPAC Name: 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Br)c5)cc[nH]c4=O)[nH]c3c2)CC1.COCCOCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1.Cc1cc(C2CCN(CC(O)C(F)(F)F)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(CC(O)CF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C29H34BrN5O3.C28H36ClN7O3.C26H29ClF3N7O2.C26H31ClFN7O2/c1-18-14-21(19-7-10-35(11-8-19)12-13-38-2)16-24-27(18)34-28(33-24)26-23(6-9-31-29(26)37)32-17-25(36)20-4-3-5-22(30)15-20;1-19-15-21(20-4-8-35(9-5-20)11-12-39-14-13-38-2)16-24-26(19)34-27(33-24)25-23(3-6-31-28(25)37)30-7-10-36-18-22(29)17-32-36;1-15-10-17(16-3-7-36(8-4-16)14-21(38)26(28,29)30)11-20-23(15)35-24(34-20)22-19(2-5-32-25(22)39)31-6-9-37-13-18(27)12-33-37;1-16-10-18(17-3-7-34(8-4-17)15-20(36)12-28)11-22-24(16)33-25(32-22)23-21(2-5-30-26(23)37)29-6-9-35-14-19(27)13-31-35/h3-6,9,14-16,19,25,36H,7-8,10-13,17H2,1-2H3,(H,33,34)(H2,31,32,37);3,6,15-18,20H,4-5,7-14H2,1-2H3,(H,33,34)(H2,30,31,37);2,5,10-13,16,21,38H,3-4,6-9,14H2,1H3,(H,34,35)(H2,31,32,39);2,5,10-11,13-14,17,20,36H,3-4,6-9,12,15H2,1H3,(H,32,33)(H2,29,30,37)/t25-;;;/m1.../s1
• InChIKey: RHELXEUQNCOAAH-HZKZUFNGSA-N
• XLogP: 16.98
• TPSA: 449.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.67
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 160625014) is 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Br)c5)cc[nH]c4=O)[nH]c3c2)CC1.COCCOCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1.Cc1cc(C2CCN(CC(O)C(F)(F)F)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(CC(O)CF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is RHELXEUQNCOAAH-HZKZUFNGSA-N. The full InChI is InChI=1S/C29H34BrN5O3.C28H36ClN7O3.C26H29ClF3N7O2.C26H31ClFN7O2/c1-18-14-21(19-7-10-35(11-8-19)12-13-38-2)16-24-27(18)34-28(33-24)26-23(6-9-31-29(26)37)32-17-25(36)20-4-3-5-22(30)15-20;1-19-15-21(20-4-8-35(9-5-20)11-12-39-14-13-38-2)16-24-26(19)34-27(33-24)25-23(3-6-31-28(25)37)30-7-10-36-18-22(29)17-32-36;1-15-10-17(16-3-7-36(8-4-16)14-21(38)26(28,29)30)11-20-23(15)35-24(34-20)22-19(2-5-32-25(22)39)31-6-9-37-13-18(27)12-33-37;1-16-10-18(17-3-7-34(8-4-17)15-20(36)12-28)11-22-24(16)33-25(32-22)23-21(2-5-30-26(23)37)29-6-9-35-14-19(27)13-31-35/h3-6,9,14-16,19,25,36H,7-8,10-13,17H2,1-2H3,(H,33,34)(H2,31,32,37);3,6,15-18,20H,4-5,7-14H2,1-2H3,(H,33,34)(H2,30,31,37);2,5,10-13,16,21,38H,3-4,6-9,14H2,1H3,(H,34,35)(H2,31,32,39);2,5,10-11,13-14,17,20,36H,3-4,6-9,12,15H2,1H3,(H,32,33)(H2,29,30,37)/t25-;;;/m1.../s1.

What are the key properties of 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 2226.67 g/mol, XLogP of 16.98, 38 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 160625014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).