tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

C61H70F4N14O2 — CID 157108114

About tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole (PubChem CID 157108114) has the molecular formula C61H70F4N14O2 and a molecular weight of 1107.32 g/mol. Its IUPAC name is tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole.

Molecular Properties

• Compound Name: tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
• PubChem CID: 157108114
• Molecular Formula: C61H70F4N14O2
• Molecular Weight: 1107.32 g/mol
• Exact Mass: 1106.57
• IUPAC Name: tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
• SMILES: Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@H]6CCN(C(=O)OC(C)(C)C)C[C@H]65)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@H]6CCNC[C@H]65)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C33H39F2N7O2.C28H31F2N7/c1-19(2)42-20(3)39-31-26(34)9-23(10-28(31)42)25-11-24(36-15-27(25)35)12-30-37-13-21(14-38-30)16-41-17-22-7-8-40(18-29(22)41)32(43)44-33(4,5)6;1-16(2)37-17(3)35-28-23(29)6-20(7-25(28)37)22-8-21(32-12-24(22)30)9-27-33-10-18(11-34-27)14-36-15-19-4-5-31-13-26(19)36/h9-11,13-15,19,22,29H,7-8,12,16-18H2,1-6H3;6-8,10-12,16,19,26,31H,4-5,9,13-15H2,1-3H3/t22-,29-;19-,26-/m11/s1
• InChIKey: AGNOPIRIOOMYQF-AXVPRQGQSA-N
• XLogP: 10.53
• TPSA: 161.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.32
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?

The IUPAC name of tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole (CID 157108114) is tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole.

What is the SMILES notation for tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?

The canonical SMILES for tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole is Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@H]6CCN(C(=O)OC(C)(C)C)C[C@H]65)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@H]6CCNC[C@H]65)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?

The InChIKey is AGNOPIRIOOMYQF-AXVPRQGQSA-N. The full InChI is InChI=1S/C33H39F2N7O2.C28H31F2N7/c1-19(2)42-20(3)39-31-26(34)9-23(10-28(31)42)25-11-24(36-15-27(25)35)12-30-37-13-21(14-38-30)16-41-17-22-7-8-40(18-29(22)41)32(43)44-33(4,5)6;1-16(2)37-17(3)35-28-23(29)6-20(7-25(28)37)22-8-21(32-12-24(22)30)9-27-33-10-18(11-34-27)14-36-15-19-4-5-31-13-26(19)36/h9-11,13-15,19,22,29H,7-8,12,16-18H2,1-6H3;6-8,10-12,16,19,26,31H,4-5,9,13-15H2,1-3H3/t22-,29-;19-,26-/m11/s1.

What are the key properties of tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?

tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole has a molecular weight of 1107.32 g/mol, XLogP of 10.53, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6R)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;6-[2-[[5-[[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 157108114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).