2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole

C76H93F3N18O — CID 162606966

About 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole

2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 162606966) has the molecular formula C76H93F3N18O and a molecular weight of 1331.70 g/mol. Its IUPAC name is 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole
• PubChem CID: 162606966
• Molecular Formula: C76H93F3N18O
• Molecular Weight: 1331.70 g/mol
• Exact Mass: 1330.77
• IUPAC Name: 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole
• SMILES: COc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cc(-c4cnc([C@@H]5CCC[C@H](c6nc7c(-c8cnc([C@@H]9CCC[C@H](c%10nc%11c(N%12CCN(C%13CC%13)CC%12)cccc%11[nH]%10)N9C)c(C(F)(F)F)c8)ccc(N8CCN(C)CC8)c7[nH]6)N5C)c(C5CC5)c4)cc3[nH]2)N1C
• InChI: InChI=1S/C76H93F3N18O/c1-89-28-32-95(33-29-89)60-26-25-51(49-41-53(76(77,78)79)68(82-45-49)57-14-9-17-61(92(57)4)73-83-54-12-7-16-59(69(54)86-73)96-38-36-94(37-39-96)50-23-24-50)67-72(60)88-75(85-67)63-19-8-13-56(91(63)3)66-52(46-21-22-46)40-48(44-81-66)47-42-55-70(64(43-47)97-34-30-90(2)31-35-97)87-74(84-55)62-18-10-15-58(93(62)5)71-65(98-6)20-11-27-80-71/h7,11-12,16,20,25-27,40-46,50,56-58,61-63H,8-10,13-15,17-19,21-24,28-39H2,1-6H3,(H,83,86)(H,84,87)(H,85,88)/t56-,57-,58-,61+,62+,63+/m0/s1
• InChIKey: QJSXFHATJFUIFI-APJRVKQLSA-N
• XLogP: 13.22
• TPSA: 163.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.70
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole?

The IUPAC name of 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 162606966) is 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole.

What is the SMILES notation for 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole?

The canonical SMILES for 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole is COc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cc(-c4cnc([C@@H]5CCC[C@H](c6nc7c(-c8cnc([C@@H]9CCC[C@H](c%10nc%11c(N%12CCN(C%13CC%13)CC%12)cccc%11[nH]%10)N9C)c(C(F)(F)F)c8)ccc(N8CCN(C)CC8)c7[nH]6)N5C)c(C5CC5)c4)cc3[nH]2)N1C.

What is the InChIKey of 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole?

The InChIKey is QJSXFHATJFUIFI-APJRVKQLSA-N. The full InChI is InChI=1S/C76H93F3N18O/c1-89-28-32-95(33-29-89)60-26-25-51(49-41-53(76(77,78)79)68(82-45-49)57-14-9-17-61(92(57)4)73-83-54-12-7-16-59(69(54)86-73)96-38-36-94(37-39-96)50-23-24-50)67-72(60)88-75(85-67)63-19-8-13-56(91(63)3)66-52(46-21-22-46)40-48(44-81-66)47-42-55-70(64(43-47)97-34-30-90(2)31-35-97)87-74(84-55)62-18-10-15-58(93(62)5)71-65(98-6)20-11-27-80-71/h7,11-12,16,20,25-27,40-46,50,56-58,61-63H,8-10,13-15,17-19,21-24,28-39H2,1-6H3,(H,83,86)(H,84,87)(H,85,88)/t56-,57-,58-,61+,62+,63+/m0/s1.

What are the key properties of 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole?

2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 1331.70 g/mol, XLogP of 13.22, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-6-[3-cyclopropyl-5-[2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-7-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]-2-pyridinyl]-1-methylpiperidin-2-yl]-4-[6-[(2S,6R)-6-[4-(4-cyclopropylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylpiperidin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-7-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 162606966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).