Tert-butyl (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]pyrrole-1-carboxylate

C₃₂H₃₈F₂N₈O₂ — CID 118221057

About Tert-butyl (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]pyrrole-1-carboxylate

Tert-butyl (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]pyrrole-1-carboxylate (PubChem CID 118221057) has the molecular formula C₃₂H₃₈F₂N₈O₂ and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl (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]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (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]pyrrole-1-carboxylate
• PubChem CID: 118221057
• Molecular Formula: C₃₂H₃₈F₂N₈O₂
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.31
• IUPAC Name: tert-butyl (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]pyrrole-1-carboxylate
• SMILES: Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6CCN(C(=O)OC(C)(C)C)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C32H38F2N8O2/c1-18(2)42-19(3)38-29-24(33)9-22(10-26(29)42)23-11-28(35-14-25(23)34)39-30-36-12-20(13-37-30)15-40-16-21-7-8-41(27(21)17-40)31(43)44-32(4,5)6/h9-14,18,21,27H,7-8,15-17H2,1-6H3,(H,35,36,37,39)/t21-,27+/m0/s1
• InChIKey: AFEAVXPCHHVZCX-KDYSTLNUSA-N
• XLogP: 6.24
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (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]pyrrole-1-carboxylate?

The IUPAC name of Tert-butyl (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]pyrrole-1-carboxylate (CID 118221057) is tert-butyl (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]pyrrole-1-carboxylate.

What is the SMILES notation for Tert-butyl (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]pyrrole-1-carboxylate?

The canonical SMILES for Tert-butyl (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]pyrrole-1-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6CCN(C(=O)OC(C)(C)C)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of Tert-butyl (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]pyrrole-1-carboxylate?

The InChIKey is AFEAVXPCHHVZCX-KDYSTLNUSA-N. The full InChI is InChI=1S/C32H38F2N8O2/c1-18(2)42-19(3)38-29-24(33)9-22(10-26(29)42)23-11-28(35-14-25(23)34)39-30-36-12-20(13-37-30)15-40-16-21-7-8-41(27(21)17-40)31(43)44-32(4,5)6/h9-14,18,21,27H,7-8,15-17H2,1-6H3,(H,35,36,37,39)/t21-,27+/m0/s1.

What are the key properties of Tert-butyl (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]pyrrole-1-carboxylate?

Tert-butyl (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]pyrrole-1-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (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]pyrrole-1-carboxylate is sourced from PubChem (CID 118221057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118221057 — identifiers, structure, computed properties (public domain)

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