tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

C34H44F2N4O4 — CID 170414877

About tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (PubChem CID 170414877) has the molecular formula C34H44F2N4O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
• PubChem CID: 170414877
• Molecular Formula: C34H44F2N4O4
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.33
• IUPAC Name: tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
• SMILES: CCC1(CC)CN(c2ncc(C(=O)NC3(C(=O)OC(C)(C)C)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2ccc(O)cc21
• InChI: InChI=1S/C34H44F2N4O4/c1-7-33(8-2)18-40(26-10-9-23(41)16-25(26)33)30-37-17-24(27(38-30)32(6,35)36)28(42)39-34(29(43)44-31(3,4)5)21-12-19-11-20(14-21)15-22(34)13-19/h9-10,16-17,19-22,41H,7-8,11-15,18H2,1-6H3,(H,39,42)
• InChIKey: ZKVURAKCDXZKMK-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The IUPAC name of tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (CID 170414877) is tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is CCC1(CC)CN(c2ncc(C(=O)NC3(C(=O)OC(C)(C)C)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2ccc(O)cc21.

What is the InChIKey of tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The InChIKey is ZKVURAKCDXZKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N4O4/c1-7-33(8-2)18-40(26-10-9-23(41)16-25(26)33)30-37-17-24(27(38-30)32(6,35)36)28(42)39-34(29(43)44-31(3,4)5)21-12-19-11-20(14-21)15-22(34)13-19/h9-10,16-17,19-22,41H,7-8,11-15,18H2,1-6H3,(H,39,42).

What are the key properties of tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate has a molecular weight of 610.75 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3,3-diethyl-5-hydroxy-2H-indol-1-yl)-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is sourced from PubChem (CID 170414877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).