2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid

C36H33F7N4O5S — CID 174319004

IUPAC2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
SMILESCC(C)(C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)s3)c2C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C36H33F7N4O5S/c1-33(2,36(41,42)43)32(51)46-19-34(20-46)18-45(30(48)23-12-44-47(14-23)13-21-6-8-25(37)9-7-21)15-24(34)17-52-16-22-4-3-5-26(29(22)31(49)50)27-10-11-28(53-27)35(38,39)40/h3-12,14,24H,13,15-20H2,1-2H3,(H,49,50)/t24-/m0/s1
InChIKeyLLTGTSPKFHOKSF-DEOSSOPVSA-N
MW766.74 g/mol
LogP7.22
Rot. Bonds10

About 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid

2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid (PubChem CID 174319004) has the molecular formula C36H33F7N4O5S and a molecular weight of 766.74 g/mol. Its IUPAC name is 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
PubChem CID174319004
Molecular FormulaC36H33F7N4O5S
Molecular Weight766.74 g/mol
Exact Mass766.21
IUPAC Name2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
SMILESCC(C)(C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)s3)c2C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C36H33F7N4O5S/c1-33(2,36(41,42)43)32(51)46-19-34(20-46)18-45(30(48)23-12-44-47(14-23)13-21-6-8-25(37)9-7-21)15-24(34)17-52-16-22-4-3-5-26(29(22)31(49)50)27-10-11-28(53-27)35(38,39)40/h3-12,14,24H,13,15-20H2,1-2H3,(H,49,50)/t24-/m0/s1
InChIKeyLLTGTSPKFHOKSF-DEOSSOPVSA-N
XLogP7.22
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid (CID 174319004) is 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid is CC(C)(C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)C[C@H]2COCc2cccc(-c3ccc(C(F)(F)F)s3)c2C(=O)O)C1)C(F)(F)F.
What is the InChIKey of 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid?
The InChIKey is LLTGTSPKFHOKSF-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H33F7N4O5S/c1-33(2,36(41,42)43)32(51)46-19-34(20-46)18-45(30(48)23-12-44-47(14-23)13-21-6-8-25(37)9-7-21)15-24(34)17-52-16-22-4-3-5-26(29(22)31(49)50)27-10-11-28(53-27)35(38,39)40/h3-12,14,24H,13,15-20H2,1-2H3,(H,49,50)/t24-/m0/s1.
What are the key properties of 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid?
2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid has a molecular weight of 766.74 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 174319004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).