tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate

C34H42F2N8O2 — CID 163432913

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

tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 163432913) has the molecular formula C34H42F2N8O2 and a molecular weight of 632.76 g/mol. Its IUPAC name is tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
• PubChem CID: 163432913
• Molecular Formula: C34H42F2N8O2
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.34
• IUPAC Name: tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
• SMILES: Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5CCC[C@H]6CN(C(=O)OC(C)(C)C)CC65C)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C34H42F2N8O2/c1-20(2)44-21(3)40-30-26(35)11-23(12-28(30)44)25-13-29(37-16-27(25)36)41-31-38-14-22(15-39-31)17-43-10-8-9-24-18-42(19-34(24,43)7)32(45)46-33(4,5)6/h11-16,20,24H,8-10,17-19H2,1-7H3,(H,37,38,39,41)/t24-,34?/m0/s1
• InChIKey: ASAOLVCKMHSSOI-MKRZTQLASA-N
• XLogP: 7.02
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 163432913) is tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate.

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

The canonical SMILES for tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5CCC[C@H]6CN(C(=O)OC(C)(C)C)CC65C)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is ASAOLVCKMHSSOI-MKRZTQLASA-N. The full InChI is InChI=1S/C34H42F2N8O2/c1-20(2)44-21(3)40-30-26(35)11-23(12-28(30)44)25-13-29(37-16-27(25)36)41-31-38-14-22(15-39-31)17-43-10-8-9-24-18-42(19-34(24,43)7)32(45)46-33(4,5)6/h11-16,20,24H,8-10,17-19H2,1-7H3,(H,37,38,39,41)/t24-,34?/m0/s1.

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

tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 632.76 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 163432913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).