tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate

C34H31F3N6O4 — CID 159331298

About tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 159331298) has the molecular formula C34H31F3N6O4 and a molecular weight of 644.65 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
• PubChem CID: 159331298
• Molecular Formula: C34H31F3N6O4
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.24
• IUPAC Name: tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(CC(=O)C5CCCN5C(=O)C(F)(F)F)c4)nc4ccccc34)ccc21
• InChI: InChI=1S/C34H31F3N6O4/c1-33(2,3)47-32(46)43-26-14-13-23(18-22(26)19-38-43)39-30-24-10-4-5-11-25(24)40-29(41-30)21-9-6-8-20(16-21)17-28(44)27-12-7-15-42(27)31(45)34(35,36)37/h4-6,8-11,13-14,16,18-19,27H,7,12,15,17H2,1-3H3,(H,39,40,41)
• InChIKey: LEZRQQNVOGDQCB-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (CID 159331298) is tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(CC(=O)C5CCCN5C(=O)C(F)(F)F)c4)nc4ccccc34)ccc21.

What is the InChIKey of tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The InChIKey is LEZRQQNVOGDQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N6O4/c1-33(2,3)47-32(46)43-26-14-13-23(18-22(26)19-38-43)39-30-24-10-4-5-11-25(24)40-29(41-30)21-9-6-8-20(16-21)17-28(44)27-12-7-15-42(27)31(45)34(35,36)37/h4-6,8-11,13-14,16,18-19,27H,7,12,15,17H2,1-3H3,(H,39,40,41).

What are the key properties of tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 644.65 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 159331298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).