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

C28H29ClF3N5O5S — CID 155012009

IUPAC8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(Cl)cc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIInChI=1S/C28H29ClF3N5O5S/c1-43(40,41)18-4-2-3-16(11-18)19-6-5-17(29)12-20(19)24(28(30,31)32)42-23-13-22(35-26(33)36-23)37-9-7-27(8-10-37)14-21(25(38)39)34-15-27/h2-6,11-13,21,24,34H,7-10,14-15H2,1H3,(H,38,39)(H2,33,35,36)
InChIKeyCNTHMSJICCHBJE-UHFFFAOYSA-N
MW640.08 g/mol
LogP4.50
Rot. Bonds7

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

8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155012009) has the molecular formula C28H29ClF3N5O5S and a molecular weight of 640.08 g/mol. Its IUPAC name is 8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155012009
Molecular FormulaC28H29ClF3N5O5S
Molecular Weight640.08 g/mol
Exact Mass639.15
IUPAC Name8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(Cl)cc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIInChI=1S/C28H29ClF3N5O5S/c1-43(40,41)18-4-2-3-16(11-18)19-6-5-17(29)12-20(19)24(28(30,31)32)42-23-13-22(35-26(33)36-23)37-9-7-27(8-10-37)14-21(25(38)39)34-15-27/h2-6,11-13,21,24,34H,7-10,14-15H2,1H3,(H,38,39)(H2,33,35,36)
InChIKeyCNTHMSJICCHBJE-UHFFFAOYSA-N
XLogP4.50
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.08
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)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-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155012009) is 8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)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-[5-chloro-2-(3-methylsulfonylphenyl)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-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CS(=O)(=O)c1cccc(-c2ccc(Cl)cc2C(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-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CNTHMSJICCHBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O5S/c1-43(40,41)18-4-2-3-16(11-18)19-6-5-17(29)12-20(19)24(28(30,31)32)42-23-13-22(35-26(33)36-23)37-9-7-27(8-10-37)14-21(25(38)39)34-15-27/h2-6,11-13,21,24,34H,7-10,14-15H2,1H3,(H,38,39)(H2,33,35,36).
What are the key properties of 8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 640.08 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[1-[5-chloro-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155012009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).