4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C117H138Br2Cl2F3N27O9 — CID 161472399

About 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 161472399) has the molecular formula C117H138Br2Cl2F3N27O9 and a molecular weight of 2354.28 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 161472399
• Molecular Formula: C117H138Br2Cl2F3N27O9
• Molecular Weight: 2354.28 g/mol
• Exact Mass: 2349.89
• IUPAC Name: 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: COCCN1C(C)(C)CC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1(C)C.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCC(F)(F)F)CC4)cc3[nH]2)cc1Br.Cc1cc(C2CCN(Cc3nccn3C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.[H]/N=C/CN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Br)c5)cc[nH]c4=O)[nH]c3c2)CC1
• InChI: InChI=1S/C30H33BrF3N5O3.C30H40ClN7O2.C29H33BrN6O3.C28H32ClN9O/c1-17-13-20(18-6-10-39(11-7-18)12-8-30(32,33)34)15-23-27(17)38-28(37-23)26-22(5-9-35-29(26)41)36-16-24(40)19-3-4-25(42-2)21(31)14-19;1-19-13-20(21-15-29(2,3)38(11-12-40-6)30(4,5)16-21)14-24-26(19)36-27(35-24)25-23(7-8-33-28(25)39)32-9-10-37-18-22(31)17-34-37;1-17-13-20(18-6-10-36(11-7-18)12-8-31)15-23-27(17)35-28(34-23)26-22(5-9-32-29(26)38)33-16-24(37)19-3-4-25(39-2)21(30)14-19;1-18-13-20(19-4-9-37(10-5-19)17-24-31-7-11-36(24)2)14-23-26(18)35-27(34-23)25-22(3-6-32-28(25)39)30-8-12-38-16-21(29)15-33-38/h3-5,9,13-15,18,24,40H,6-8,10-12,16H2,1-2H3,(H,37,38)(H2,35,36,41);7-8,13-14,17-18,21H,9-12,15-16H2,1-6H3,(H,35,36)(H2,32,33,39);3-5,8-9,13-15,18,24,31,37H,6-7,10-12,16H2,1-2H3,(H,34,35)(H2,32,33,38);3,6-7,11,13-16,19H,4-5,8-10,12,17H2,1-2H3,(H,34,35)(H2,30,32,39)/b;;31-8+;/t24-;;24-;/m1.1./s1
• InChIKey: WDGMFWGTBSZOKH-WPZPWWTMSA-N
• XLogP: 21.12
• TPSA: 452.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2354.28
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 161472399) is 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is COCCN1C(C)(C)CC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1(C)C.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCC(F)(F)F)CC4)cc3[nH]2)cc1Br.Cc1cc(C2CCN(Cc3nccn3C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.[H]/N=C/CN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Br)c5)cc[nH]c4=O)[nH]c3c2)CC1.

What is the InChIKey of 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is WDGMFWGTBSZOKH-WPZPWWTMSA-N. The full InChI is InChI=1S/C30H33BrF3N5O3.C30H40ClN7O2.C29H33BrN6O3.C28H32ClN9O/c1-17-13-20(18-6-10-39(11-7-18)12-8-30(32,33)34)15-23-27(17)38-28(37-23)26-22(5-9-35-29(26)41)36-16-24(40)19-3-4-25(42-2)21(31)14-19;1-19-13-20(21-15-29(2,3)38(11-12-40-6)30(4,5)16-21)14-24-26(19)36-27(35-24)25-23(7-8-33-28(25)39)32-9-10-37-18-22(31)17-34-37;1-17-13-20(18-6-10-36(11-7-18)12-8-31)15-23-27(17)35-28(34-23)26-22(5-9-32-29(26)38)33-16-24(37)19-3-4-25(39-2)21(30)14-19;1-18-13-20(19-4-9-37(10-5-19)17-24-31-7-11-36(24)2)14-23-26(18)35-27(34-23)25-22(3-6-32-28(25)39)30-8-12-38-16-21(29)15-33-38/h3-5,9,13-15,18,24,40H,6-8,10-12,16H2,1-2H3,(H,37,38)(H2,35,36,41);7-8,13-14,17-18,21H,9-12,15-16H2,1-6H3,(H,35,36)(H2,32,33,39);3-5,8-9,13-15,18,24,31,37H,6-7,10-12,16H2,1-2H3,(H,34,35)(H2,32,33,38);3,6-7,11,13-16,19H,4-5,8-10,12,17H2,1-2H3,(H,34,35)(H2,30,32,39)/b;;31-8+;/t24-;;24-;/m1.1./s1.

What are the key properties of 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 2354.28 g/mol, XLogP of 21.12, 35 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-iminoethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 161472399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).