2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate

C38H41ClF3N5O7 — CID 154957027

About 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate

2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate (PubChem CID 154957027) has the molecular formula C38H41ClF3N5O7 and a molecular weight of 772.22 g/mol. Its IUPAC name is 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate.

Molecular Properties

• Compound Name: 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate
• PubChem CID: 154957027
• Molecular Formula: C38H41ClF3N5O7
• Molecular Weight: 772.22 g/mol
• Exact Mass: 771.26
• IUPAC Name: 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate
• SMILES: CCOC(=O)C1CC2(CC=C(c3cc(OC(c4ccc(Cl)cc4C4=CCCOC4)C(F)(F)F)nc(N)n3)CC2)CN1.O=C(O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C29H32ClF3N4O4.C9H9NO3/c1-2-40-26(38)23-14-28(16-35-23)9-7-17(8-10-28)22-13-24(37-27(34)36-22)41-25(29(31,32)33)20-6-5-19(30)12-21(20)18-4-3-11-39-15-18;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-7,12-13,23,25,35H,2-3,8-11,14-16H2,1H3,(H2,34,36,37);1-5H,6H2,(H,10,13)(H,11,12)
• InChIKey: WUYTXHFJMBCFOM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 174.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.22
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate?

The IUPAC name of 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate (CID 154957027) is 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate.

What is the SMILES notation for 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate?

The canonical SMILES for 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate is CCOC(=O)C1CC2(CC=C(c3cc(OC(c4ccc(Cl)cc4C4=CCCOC4)C(F)(F)F)nc(N)n3)CC2)CN1.O=C(O)CNC(=O)c1ccccc1.

What is the InChIKey of 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate?

The InChIKey is WUYTXHFJMBCFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N4O4.C9H9NO3/c1-2-40-26(38)23-14-28(16-35-23)9-7-17(8-10-28)22-13-24(37-27(34)36-22)41-25(29(31,32)33)20-6-5-19(30)12-21(20)18-4-3-11-39-15-18;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-7,12-13,23,25,35H,2-3,8-11,14-16H2,1H3,(H2,34,36,37);1-5H,6H2,(H,10,13)(H,11,12).

What are the key properties of 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate?

2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate has a molecular weight of 772.22 g/mol, XLogP of 6.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamidoacetic acid;ethyl 8-[2-amino-6-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylate is sourced from PubChem (CID 154957027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).