tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate

C35H42F2N4O6 — CID 170414904

About tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate

tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate (PubChem CID 170414904) has the molecular formula C35H42F2N4O6 and a molecular weight of 652.74 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate
• PubChem CID: 170414904
• Molecular Formula: C35H42F2N4O6
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.31
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(-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/C35H42F2N4O6/c1-32(2,3)46-30(44)35(20-11-18-10-19(13-20)14-21(35)12-18)40-29(43)24-16-38-28(39-27(24)34(7,36)37)25-17-41(31(45)47-33(4,5)6)26-15-22(42)8-9-23(25)26/h8-9,15-21,42H,10-14H2,1-7H3,(H,40,43)
• InChIKey: XLECBEUMNYGLDZ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 132.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate (CID 170414904) is tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-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 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate?

The InChIKey is XLECBEUMNYGLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4O6/c1-32(2,3)46-30(44)35(20-11-18-10-19(13-20)14-21(35)12-18)40-29(43)24-16-38-28(39-27(24)34(7,36)37)25-17-41(31(45)47-33(4,5)6)26-15-22(42)8-9-23(25)26/h8-9,15-21,42H,10-14H2,1-7H3,(H,40,43).

What are the key properties of tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate?

tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate has a molecular weight of 652.74 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(1,1-difluoroethyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-adamantyl]carbamoyl]pyrimidin-2-yl]-6-hydroxyindole-1-carboxylate is sourced from PubChem (CID 170414904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).