(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

C32H34F3N7O3S — CID 146191111

IUPAC(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
SMILESCSc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1
InChIInChI=1S/C32H34F3N7O3S/c1-19-9-12-42(40-19)25-15-21(20-3-6-22(46-2)7-4-20)5-8-23(25)28(32(33,34)35)45-27-16-26(38-30(36)39-27)41-13-10-31(11-14-41)17-24(29(43)44)37-18-31/h3-9,12,15-16,24,28,37H,10-11,13-14,17-18H2,1-2H3,(H,43,44)(H2,36,38,39)/t24-,28?/m0/s1
InChIKeyDGRMJLLDRBQZSK-ZZDYIDRTSA-N
MW653.73 g/mol
LogP5.66
Rot. Bonds8

About (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

(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 (PubChem CID 146191111) has the molecular formula C32H34F3N7O3S and a molecular weight of 653.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146191111
Molecular FormulaC32H34F3N7O3S
Molecular Weight653.73 g/mol
Exact Mass653.24
IUPAC Name(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
SMILESCSc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1
InChIInChI=1S/C32H34F3N7O3S/c1-19-9-12-42(40-19)25-15-21(20-3-6-22(46-2)7-4-20)5-8-23(25)28(32(33,34)35)45-27-16-26(38-30(36)39-27)41-13-10-31(11-14-41)17-24(29(43)44)37-18-31/h3-9,12,15-16,24,28,37H,10-11,13-14,17-18H2,1-2H3,(H,43,44)(H2,36,38,39)/t24-,28?/m0/s1
InChIKeyDGRMJLLDRBQZSK-ZZDYIDRTSA-N
XLogP5.66
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

CID 117942064
CID 117942064
(2S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 117942361
CID 117942565
CID 117942565
(3S)-8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117947646
(S)-ethyl 8-(2-amino-6-((R)-1-(3',4'-dimethyl-3-(3-methyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-4-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 117947814
CID 117951768
CID 117951768
CID 117952130
CID 117952130
8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-phenoxypyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117952139
(3S)-8-[2-amino-6-[(1R)-1-[4-(1,3-dimethylindazol-6-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117952261
CID 117952506
CID 117952506
CID 117952561
CID 117952561
CID 117952608
CID 117952608

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1.
What is the InChIKey of (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?
The InChIKey is DGRMJLLDRBQZSK-ZZDYIDRTSA-N. The full InChI is InChI=1S/C32H34F3N7O3S/c1-19-9-12-42(40-19)25-15-21(20-3-6-22(46-2)7-4-20)5-8-23(25)28(32(33,34)35)45-27-16-26(38-30(36)39-27)41-13-10-31(11-14-41)17-24(29(43)44)37-18-31/h3-9,12,15-16,24,28,37H,10-11,13-14,17-18H2,1-2H3,(H,43,44)(H2,36,38,39)/t24-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 653.73 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146191111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).