tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

C42H54F4N6O5 — CID 170414896

About tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (PubChem CID 170414896) has the molecular formula C42H54F4N6O5 and a molecular weight of 798.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
• PubChem CID: 170414896
• Molecular Formula: C42H54F4N6O5
• Molecular Weight: 798.92 g/mol
• Exact Mass: 798.41
• IUPAC Name: tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1(NC(=O)c2cnc(N3CC4(CCOCC4)c4cc(OC5CCC(N6CC(F)(F)C6)CC5)ncc43)nc2C(C)(F)F)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C42H54F4N6O5/c1-38(2,3)57-36(54)42(26-14-24-13-25(16-26)17-27(42)15-24)50-35(53)30-19-48-37(49-34(30)39(4,43)44)52-21-40(9-11-55-12-10-40)31-18-33(47-20-32(31)52)56-29-7-5-28(6-8-29)51-22-41(45,46)23-51/h18-20,24-29H,5-17,21-23H2,1-4H3,(H,50,53)
• InChIKey: REKBNUCJQOTCRL-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.92
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The IUPAC name of tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (CID 170414896) is tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is CC(C)(C)OC(=O)C1(NC(=O)c2cnc(N3CC4(CCOCC4)c4cc(OC5CCC(N6CC(F)(F)C6)CC5)ncc43)nc2C(C)(F)F)C2CC3CC(C2)CC1C3.

What is the InChIKey of tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

The InChIKey is REKBNUCJQOTCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F4N6O5/c1-38(2,3)57-36(54)42(26-14-24-13-25(16-26)17-27(42)15-24)50-35(53)30-19-48-37(49-34(30)39(4,43)44)52-21-40(9-11-55-12-10-40)31-18-33(47-20-32(31)52)56-29-7-5-28(6-8-29)51-22-41(45,46)23-51/h18-20,24-29H,5-17,21-23H2,1-4H3,(H,50,53).

What are the key properties of tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?

tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate has a molecular weight of 798.92 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is sourced from PubChem (CID 170414896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).