tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C61H70F4N16O2 — CID 144878207

About tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 144878207) has the molecular formula C61H70F4N16O2 and a molecular weight of 1135.33 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• PubChem CID: 144878207
• Molecular Formula: C61H70F4N16O2
• Molecular Weight: 1135.33 g/mol
• Exact Mass: 1134.58
• IUPAC Name: tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• SMILES: Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6CCN(CCCC(C)n7c(C)nc8c(F)cc(-c9cc(Nc%10ncc(CN%11C[C@@H]%12CCN(C(=O)OC(C)(C)C)[C@@H]%12C%11)cn%10)ncc9F)cc87)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C61H70F4N16O2/c1-34(2)80-36(4)72-56-46(62)16-42(18-50(56)80)44-20-54(66-26-48(44)64)74-58-68-22-38(23-69-58)28-76-30-40-11-14-78(52(40)32-76)13-9-10-35(3)81-37(5)73-57-47(63)17-43(19-51(57)81)45-21-55(67-27-49(45)65)75-59-70-24-39(25-71-59)29-77-31-41-12-15-79(53(41)33-77)60(82)83-61(6,7)8/h16-27,34-35,40-41,52-53H,9-15,28-33H2,1-8H3,(H,66,68,69,74)(H,67,70,71,75)/t35?,40-,41-,52+,53+/m0/s1
• InChIKey: YICDFURENQCYGP-FCAGGBLVSA-N
• XLogP: 11.32
• TPSA: 176.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.33
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 144878207) is tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6CCN(CCCC(C)n7c(C)nc8c(F)cc(-c9cc(Nc%10ncc(CN%11C[C@@H]%12CCN(C(=O)OC(C)(C)C)[C@@H]%12C%11)cn%10)ncc9F)cc87)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The InChIKey is YICDFURENQCYGP-FCAGGBLVSA-N. The full InChI is InChI=1S/C61H70F4N16O2/c1-34(2)80-36(4)72-56-46(62)16-42(18-50(56)80)44-20-54(66-26-48(44)64)74-58-68-22-38(23-69-58)28-76-30-40-11-14-78(52(40)32-76)13-9-10-35(3)81-37(5)73-57-47(63)17-43(19-51(57)81)45-21-55(67-27-49(45)65)75-59-70-24-39(25-71-59)29-77-31-41-12-15-79(53(41)33-77)60(82)83-61(6,7)8/h16-27,34-35,40-41,52-53H,9-15,28-33H2,1-8H3,(H,66,68,69,74)(H,67,70,71,75)/t35?,40-,41-,52+,53+/m0/s1.

What are the key properties of tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 1135.33 g/mol, XLogP of 11.32, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 144878207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).