8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C27H25ClF5N5O3 — CID 155126727

About 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126727) has the molecular formula C27H25ClF5N5O3 and a molecular weight of 597.97 g/mol. Its IUPAC name is 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126727
• Molecular Formula: C27H25ClF5N5O3
• Molecular Weight: 597.97 g/mol
• Exact Mass: 597.16
• IUPAC Name: 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Nc1nc(OC(c2ccc(Cl)cc2-c2cc(F)cc(F)c2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1
• InChI: InChI=1S/C27H25ClF5N5O3/c28-15-1-2-18(19(9-15)14-7-16(29)10-17(30)8-14)23(27(31,32)33)41-22-11-21(36-25(34)37-22)38-5-3-26(4-6-38)12-20(24(39)40)35-13-26/h1-2,7-11,20,23,35H,3-6,12-13H2,(H,39,40)(H2,34,36,37)
• InChIKey: DLGCUPHDQFPUHN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126727) is 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(OC(c2ccc(Cl)cc2-c2cc(F)cc(F)c2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1.

What is the InChIKey of 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is DLGCUPHDQFPUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF5N5O3/c28-15-1-2-18(19(9-15)14-7-16(29)10-17(30)8-14)23(27(31,32)33)41-22-11-21(36-25(34)37-22)38-5-3-26(4-6-38)12-20(24(39)40)35-13-26/h1-2,7-11,20,23,35H,3-6,12-13H2,(H,39,40)(H2,34,36,37).

What are the key properties of 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 597.97 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[1-[4-chloro-2-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).