4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole

C100H127Cl2F3N24 — CID 163881054

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole (PubChem CID 163881054) has the molecular formula C100H127Cl2F3N24 and a molecular weight of 1793.18 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole
• PubChem CID: 163881054
• Molecular Formula: C100H127Cl2F3N24
• Molecular Weight: 1793.18 g/mol
• Exact Mass: 1791.00
• IUPAC Name: 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole
• SMILES: CN(C)C1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5Cl)N4C)nc23)CC1.CN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5CC(F)(F)F)N4C)nc23)CC1.CN1[C@@H](c2nc3c(N4CCN5CCCC5C4)cccc3[nH]2)CCC[C@H]1c1ncccc1Cl.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CC5CCC(C4)N5)cccc3[nH]2)N1C
• InChI: InChI=1S/C25H31ClN6.C25H33ClN6.C25H31F3N6.C25H32N6/c1-30-20(23-18(26)7-4-12-27-23)9-3-11-22(30)25-28-19-8-2-10-21(24(19)29-25)32-15-14-31-13-5-6-17(31)16-32;1-30(2)17-12-15-32(16-13-17)21-10-4-8-19-24(21)29-25(28-19)22-11-5-9-20(31(22)3)23-18(26)7-6-14-27-23;1-32-12-14-34(15-13-32)20-9-3-7-18-23(20)31-24(30-18)21-10-4-8-19(33(21)2)22-17(6-5-11-29-22)16-25(26,27)28;1-16-6-5-13-26-23(16)20-8-4-10-22(30(20)2)25-28-19-7-3-9-21(24(19)29-25)31-14-17-11-12-18(15-31)27-17/h2,4,7-8,10,12,17,20,22H,3,5-6,9,11,13-16H2,1H3,(H,28,29);4,6-8,10,14,17,20,22H,5,9,11-13,15-16H2,1-3H3,(H,28,29);3,5-7,9,11,19,21H,4,8,10,12-16H2,1-2H3,(H,30,31);3,5-7,9,13,17-18,20,22,27H,4,8,10-12,14-15H2,1-2H3,(H,28,29)/t17?,20-,22+;20-,22+;19-,21+;17?,18?,20-,22+/m0000/s1
• InChIKey: PTFPLRDISCVEGY-MAVMQUIMSA-N
• XLogP: 18.65
• TPSA: 213.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1793.18
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole?

The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole (CID 163881054) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole.

What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole?

The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole is CN(C)C1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5Cl)N4C)nc23)CC1.CN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5CC(F)(F)F)N4C)nc23)CC1.CN1[C@@H](c2nc3c(N4CCN5CCCC5C4)cccc3[nH]2)CCC[C@H]1c1ncccc1Cl.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CC5CCC(C4)N5)cccc3[nH]2)N1C.

What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole?

The InChIKey is PTFPLRDISCVEGY-MAVMQUIMSA-N. The full InChI is InChI=1S/C25H31ClN6.C25H33ClN6.C25H31F3N6.C25H32N6/c1-30-20(23-18(26)7-4-12-27-23)9-3-11-22(30)25-28-19-8-2-10-21(24(19)29-25)32-15-14-31-13-5-6-17(31)16-32;1-30(2)17-12-15-32(16-13-17)21-10-4-8-19-24(21)29-25(28-19)22-11-5-9-20(31(22)3)23-18(26)7-6-14-27-23;1-32-12-14-34(15-13-32)20-9-3-7-18-23(20)31-24(30-18)21-10-4-8-19(33(21)2)22-17(6-5-11-29-22)16-25(26,27)28;1-16-6-5-13-26-23(16)20-8-4-10-22(30(20)2)25-28-19-7-3-9-21(24(19)29-25)31-14-17-11-12-18(15-31)27-17/h2,4,7-8,10,12,17,20,22H,3,5-6,9,11,13-16H2,1H3,(H,28,29);4,6-8,10,14,17,20,22H,5,9,11-13,15-16H2,1-3H3,(H,28,29);3,5-7,9,11,19,21H,4,8,10,12-16H2,1-2H3,(H,30,31);3,5-7,9,13,17-18,20,22,27H,4,8,10-12,14-15H2,1-2H3,(H,28,29)/t17?,20-,22+;20-,22+;19-,21+;17?,18?,20-,22+/m0000/s1.

What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole?

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole has a molecular weight of 1793.18 g/mol, XLogP of 18.65, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazole;1-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)-1-methylpiperidin-2-yl]-1H-benzimidazol-4-yl]-N,N-dimethylpiperidin-4-amine;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 163881054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).