8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C40H45F3N6O7S — CID 140909570

IUPAC8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1
InChIInChI=1S/C40H45F3N6O7S/c1-26-15-18-49(46-26)31-21-29(28-11-7-4-8-12-28)13-14-30(31)35(40(41,42)43)56-34-22-33(44-37(45-34)57(2,53)54)47-19-16-39(17-20-47)23-32(36(50)51)48(25-39)38(52)55-24-27-9-5-3-6-10-27/h3,5-6,9-10,13-15,18,21-22,28,32,35H,4,7-8,11-12,16-17,19-20,23-25H2,1-2H3,(H,50,51)/t32?,35-/m1/s1
InChIKeyQSWTXZLLZAUABV-IJLUWNCYSA-N
MW810.90 g/mol
LogP7.19
Rot. Bonds10

About 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 140909570) has the molecular formula C40H45F3N6O7S and a molecular weight of 810.90 g/mol. Its IUPAC name is 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID140909570
Molecular FormulaC40H45F3N6O7S
Molecular Weight810.90 g/mol
Exact Mass810.30
IUPAC Name8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1
InChIInChI=1S/C40H45F3N6O7S/c1-26-15-18-49(46-26)31-21-29(28-11-7-4-8-12-28)13-14-30(31)35(40(41,42)43)56-34-22-33(44-37(45-34)57(2,53)54)47-19-16-39(17-20-47)23-32(36(50)51)48(25-39)38(52)55-24-27-9-5-3-6-10-27/h3,5-6,9-10,13-15,18,21-22,28,32,35H,4,7-8,11-12,16-17,19-20,23-25H2,1-2H3,(H,50,51)/t32?,35-/m1/s1
InChIKeyQSWTXZLLZAUABV-IJLUWNCYSA-N
XLogP7.19
TPSA157.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.90
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

(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 117952130
CID 117952130
ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(4-methoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 137652613
8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117941957
(S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(4-(4-methoxy-4-oxobutyl)-2-(3-methyl-1H-pyrazol-1-yl)phenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
CID 117942046
2-O-benzyl 3-O-ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(4-methoxy-4-oxobutyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
CID 117942048
(S)-8-(2-amino-6-((R)-1-(5-bromo-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2-((benzyloxy)carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117942056
8-[2-amino-6-[(1R)-1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117942060
(S)-8-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxy-4'-(methoxycarbonyl)-3-(3-methyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)-2-((benzyloxy)carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117942071
(S)-8-(2-amino-6-((R)-1-(4-(3-carboxypropyl)-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117942096
8-[2-amino-6-[(1R)-1-[4-(3-carboxypropyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117942099

Frequently Asked Questions

What is the IUPAC name of 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 140909570) is 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1.
What is the InChIKey of 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is QSWTXZLLZAUABV-IJLUWNCYSA-N. The full InChI is InChI=1S/C40H45F3N6O7S/c1-26-15-18-49(46-26)31-21-29(28-11-7-4-8-12-28)13-14-30(31)35(40(41,42)43)56-34-22-33(44-37(45-34)57(2,53)54)47-19-16-39(17-20-47)23-32(36(50)51)48(25-39)38(52)55-24-27-9-5-3-6-10-27/h3,5-6,9-10,13-15,18,21-22,28,32,35H,4,7-8,11-12,16-17,19-20,23-25H2,1-2H3,(H,50,51)/t32?,35-/m1/s1.
What are the key properties of 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 810.90 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 140909570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).