4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate

C108H130Cl2F3N29O10 — CID 158459945

About 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate

4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate (PubChem CID 158459945) has the molecular formula C108H130Cl2F3N29O10 and a molecular weight of 2122.32 g/mol. Its IUPAC name is 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate
• PubChem CID: 158459945
• Molecular Formula: C108H130Cl2F3N29O10
• Molecular Weight: 2122.32 g/mol
• Exact Mass: 2119.99
• IUPAC Name: 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCOC)CC4)cc3[nH]2)c1.COCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(C(=O)OC)cn5)cc[nH]c4=O)[nH]c3c2)CC1.Cc1cc(C2CCN(CCC(F)(F)F)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.[H]/N=C/CN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1
• InChI: InChI=1S/C29H37N7O4.C28H35N7O4.C26H29ClF3N7O.C25H29ClN8O/c1-4-40-29(38)22-17-32-36(18-22)12-9-30-23-5-8-31-28(37)25(23)27-33-24-16-21(15-19(2)26(24)34-27)20-6-10-35(11-7-20)13-14-39-3;1-18-14-20(19-5-9-34(10-6-19)12-13-38-2)15-23-25(18)33-26(32-23)24-22(4-7-30-27(24)36)29-8-11-35-17-21(16-31-35)28(37)39-3;1-16-12-18(17-3-8-36(9-4-17)10-5-26(28,29)30)13-21-23(16)35-24(34-21)22-20(2-6-32-25(22)38)31-7-11-37-15-19(27)14-33-37;1-16-12-18(17-3-8-33(9-4-17)10-5-27)13-21-23(16)32-24(31-21)22-20(2-6-29-25(22)35)28-7-11-34-15-19(26)14-30-34/h5,8,15-18,20H,4,6-7,9-14H2,1-3H3,(H,33,34)(H2,30,31,37);4,7,14-17,19H,5-6,8-13H2,1-3H3,(H,32,33)(H2,29,30,36);2,6,12-15,17H,3-5,7-11H2,1H3,(H,34,35)(H2,31,32,38);2,5-6,12-15,17,27H,3-4,7-11H2,1H3,(H,31,32)(H2,28,29,35)/b;;;27-5+
• InChIKey: HFAUZXHNVSTFOB-ATQFMALNSA-N
• XLogP: 16.02
• TPSA: 473.43 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.32
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate?

The IUPAC name of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate (CID 158459945) is 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate.

What is the SMILES notation for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate?

The canonical SMILES for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCOC)CC4)cc3[nH]2)c1.COCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(C(=O)OC)cn5)cc[nH]c4=O)[nH]c3c2)CC1.Cc1cc(C2CCN(CCC(F)(F)F)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.[H]/N=C/CN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1.

What is the InChIKey of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate?

The InChIKey is HFAUZXHNVSTFOB-ATQFMALNSA-N. The full InChI is InChI=1S/C29H37N7O4.C28H35N7O4.C26H29ClF3N7O.C25H29ClN8O/c1-4-40-29(38)22-17-32-36(18-22)12-9-30-23-5-8-31-28(37)25(23)27-33-24-16-21(15-19(2)26(24)34-27)20-6-10-35(11-7-20)13-14-39-3;1-18-14-20(19-5-9-34(10-6-19)12-13-38-2)15-23-25(18)33-26(32-23)24-22(4-7-30-27(24)36)29-8-11-35-17-21(16-31-35)28(37)39-3;1-16-12-18(17-3-8-36(9-4-17)10-5-26(28,29)30)13-21-23(16)35-24(34-21)22-20(2-6-32-25(22)38)31-7-11-37-15-19(27)14-33-37;1-16-12-18(17-3-8-33(9-4-17)10-5-27)13-21-23(16)32-24(31-21)22-20(2-6-29-25(22)35)28-7-11-34-15-19(26)14-30-34/h5,8,15-18,20H,4,6-7,9-14H2,1-3H3,(H,33,34)(H2,30,31,37);4,7,14-17,19H,5-6,8-13H2,1-3H3,(H,32,33)(H2,29,30,36);2,6,12-15,17H,3-5,7-11H2,1H3,(H,34,35)(H2,31,32,38);2,5-6,12-15,17,27H,3-4,7-11H2,1H3,(H,31,32)(H2,28,29,35)/b;;;27-5+.

What are the key properties of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate?

4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate has a molecular weight of 2122.32 g/mol, XLogP of 16.02, 37 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-iminoethyl)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-trifluoropropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;ethyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate;methyl 1-[2-[[3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 158459945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).