8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C28H34F3N7O3 — CID 155126372

IUPAC8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCc1ccc(-n2ccc(C)n2)c(C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIInChI=1S/C28H34F3N7O3/c1-3-4-18-5-6-21(38-10-7-17(2)36-38)19(13-18)24(28(29,30)31)41-23-14-22(34-26(32)35-23)37-11-8-27(9-12-37)15-20(25(39)40)33-16-27/h5-7,10,13-14,20,24,33H,3-4,8-9,11-12,15-16H2,1-2H3,(H,39,40)(H2,32,34,35)
InChIKeyZWVDTHQFIBZCQS-UHFFFAOYSA-N
MW573.62 g/mol
LogP4.22
Rot. Bonds8

About 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126372) has the molecular formula C28H34F3N7O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126372
Molecular FormulaC28H34F3N7O3
Molecular Weight573.62 g/mol
Exact Mass573.27
IUPAC Name8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCc1ccc(-n2ccc(C)n2)c(C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIInChI=1S/C28H34F3N7O3/c1-3-4-18-5-6-21(38-10-7-17(2)36-38)19(13-18)24(28(29,30)31)41-23-14-22(34-26(32)35-23)37-11-8-27(9-12-37)15-20(25(39)40)33-16-27/h5-7,10,13-14,20,24,33H,3-4,8-9,11-12,15-16H2,1-2H3,(H,39,40)(H2,32,34,35)
InChIKeyZWVDTHQFIBZCQS-UHFFFAOYSA-N
XLogP4.22
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126372) is 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCc1ccc(-n2ccc(C)n2)c(C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)c1.
What is the InChIKey of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZWVDTHQFIBZCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O3/c1-3-4-18-5-6-21(38-10-7-17(2)36-38)19(13-18)24(28(29,30)31)41-23-14-22(34-26(32)35-23)37-11-8-27(9-12-37)15-20(25(39)40)33-16-27/h5-7,10,13-14,20,24,33H,3-4,8-9,11-12,15-16H2,1-2H3,(H,39,40)(H2,32,34,35).
What are the key properties of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 573.62 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).