8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C40H48F3N9O5 — CID 146190886

IUPAC8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C40H48F3N9O5/c1-3-32-39(24-30(46-32)37(54)55)11-15-51(16-12-39)33-23-34(48-38(44)47-33)57-35(40(41,42)43)29-9-8-28(22-31(29)52-14-10-25(2)49-52)26-4-6-27(7-5-26)36(53)45-13-17-50-18-20-56-21-19-50/h4-10,14,22-23,30,32,35,46H,3,11-13,15-21,24H2,1-2H3,(H,45,53)(H,54,55)(H2,44,47,48)/t30?,32?,35-/m1/s1
InChIKeyZZRWUHUXIMLUHA-BLIGMQAZSA-N
MW791.88 g/mol
LogP4.78
Rot. Bonds12

About 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190886) has the molecular formula C40H48F3N9O5 and a molecular weight of 791.88 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146190886
Molecular FormulaC40H48F3N9O5
Molecular Weight791.88 g/mol
Exact Mass791.37
IUPAC Name8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C40H48F3N9O5/c1-3-32-39(24-30(46-32)37(54)55)11-15-51(16-12-39)33-23-34(48-38(44)47-33)57-35(40(41,42)43)29-9-8-28(22-31(29)52-14-10-25(2)49-52)26-4-6-27(7-5-26)36(53)45-13-17-50-18-20-56-21-19-50/h4-10,14,22-23,30,32,35,46H,3,11-13,15-21,24H2,1-2H3,(H,45,53)(H,54,55)(H2,44,47,48)/t30?,32?,35-/m1/s1
InChIKeyZZRWUHUXIMLUHA-BLIGMQAZSA-N
XLogP4.78
TPSA172.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190808
8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190799
8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190824
8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190756
8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190797
8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190753
8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190968
8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190890
(3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146191255
(3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 155126790
(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-methylsulfanylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146191111
ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 140669316

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190886) is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZZRWUHUXIMLUHA-BLIGMQAZSA-N. The full InChI is InChI=1S/C40H48F3N9O5/c1-3-32-39(24-30(46-32)37(54)55)11-15-51(16-12-39)33-23-34(48-38(44)47-33)57-35(40(41,42)43)29-9-8-28(22-31(29)52-14-10-25(2)49-52)26-4-6-27(7-5-26)36(53)45-13-17-50-18-20-56-21-19-50/h4-10,14,22-23,30,32,35,46H,3,11-13,15-21,24H2,1-2H3,(H,45,53)(H,54,55)(H2,44,47,48)/t30?,32?,35-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 791.88 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).