6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate

C64H75F4N13O2 — CID 160885670

About 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate

6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate (PubChem CID 160885670) has the molecular formula C64H75F4N13O2 and a molecular weight of 1134.38 g/mol. Its IUPAC name is 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate.

Molecular Properties

• Compound Name: 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate
• PubChem CID: 160885670
• Molecular Formula: C64H75F4N13O2
• Molecular Weight: 1134.38 g/mol
• Exact Mass: 1133.61
• IUPAC Name: 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate
• SMILES: Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@H]6CCCC(C(=O)OC(C)(C)C)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@H]6CCCN[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C35H42F2N6O2.C29H33F2N7/c1-20(2)43-21(3)41-33-29(36)10-24(11-31(33)43)27-12-25(38-16-30(27)37)13-32-39-14-22(15-40-32)17-42-18-23-8-7-9-26(28(23)19-42)34(44)45-35(4,5)6;1-17(2)38-18(3)36-29-24(30)7-21(8-27(29)38)23-9-22(33-13-25(23)31)10-28-34-11-19(12-35-28)14-37-15-20-5-4-6-32-26(20)16-37/h10-12,14-16,20,23,26,28H,7-9,13,17-19H2,1-6H3;7-9,11-13,17,20,26,32H,4-6,10,14-16H2,1-3H3/t23-,26?,28+;20-,26+/m00/s1
• InChIKey: SNPFDZHSOYXJAX-RFQZMXNTSA-N
• XLogP: 11.67
• TPSA: 157.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.38
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate?

The IUPAC name of 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate (CID 160885670) is 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate.

What is the SMILES notation for 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate?

The canonical SMILES for 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate is Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@H]6CCCC(C(=O)OC(C)(C)C)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@H]6CCCN[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate?

The InChIKey is SNPFDZHSOYXJAX-RFQZMXNTSA-N. The full InChI is InChI=1S/C35H42F2N6O2.C29H33F2N7/c1-20(2)43-21(3)41-33-29(36)10-24(11-31(33)43)27-12-25(38-16-30(27)37)13-32-39-14-22(15-40-32)17-42-18-23-8-7-9-26(28(23)19-42)34(44)45-35(4,5)6;1-17(2)38-18(3)36-29-24(30)7-21(8-27(29)38)23-9-22(33-13-25(23)31)10-28-34-11-19(12-35-28)14-37-15-20-5-4-6-32-26(20)16-37/h10-12,14-16,20,23,26,28H,7-9,13,17-19H2,1-6H3;7-9,11-13,17,20,26,32H,4-6,10,14-16H2,1-3H3/t23-,26?,28+;20-,26+/m00/s1.

What are the key properties of 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate?

6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate has a molecular weight of 1134.38 g/mol, XLogP of 11.67, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate is sourced from PubChem (CID 160885670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).