2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid

C42H49F7N4O6 — CID 174314432

About 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid

2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid (PubChem CID 174314432) has the molecular formula C42H49F7N4O6 and a molecular weight of 838.86 g/mol. Its IUPAC name is 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid
• PubChem CID: 174314432
• Molecular Formula: C42H49F7N4O6
• Molecular Weight: 838.86 g/mol
• Exact Mass: 838.35
• IUPAC Name: 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid
• SMILES: CCC(CCC(C)C(F)(F)F)c1cccc(COC[C@@H]2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)c1OC(C)(C)C(=O)O
• InChI: InChI=1S/C42H49F7N4O6/c1-5-28(12-9-26(2)41(44,45)46)33-8-6-7-29(34(33)59-38(3,4)37(56)57)21-58-22-31-20-51(23-39(31)24-52(25-39)36(55)40(15-16-40)42(47,48)49)35(54)30-17-50-53(19-30)18-27-10-13-32(43)14-11-27/h6-8,10-11,13-14,17,19,26,28,31H,5,9,12,15-16,18,20-25H2,1-4H3,(H,56,57)/t26?,28?,31-/m0/s1
• InChIKey: ZFTNCFUZBUUHII-ZFHIVFBUSA-N
• XLogP: 8.24
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.86
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid (CID 174314432) is 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid is CCC(CCC(C)C(F)(F)F)c1cccc(COC[C@@H]2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)c1OC(C)(C)C(=O)O.

What is the InChIKey of 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid?

The InChIKey is ZFTNCFUZBUUHII-ZFHIVFBUSA-N. The full InChI is InChI=1S/C42H49F7N4O6/c1-5-28(12-9-26(2)41(44,45)46)33-8-6-7-29(34(33)59-38(3,4)37(56)57)21-58-22-31-20-51(23-39(31)24-52(25-39)36(55)40(15-16-40)42(47,48)49)35(54)30-17-50-53(19-30)18-27-10-13-32(43)14-11-27/h6-8,10-11,13-14,17,19,26,28,31H,5,9,12,15-16,18,20-25H2,1-4H3,(H,56,57)/t26?,28?,31-/m0/s1.

What are the key properties of 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid?

2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid has a molecular weight of 838.86 g/mol, XLogP of 8.24, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(7,7,7-trifluoro-6-methylheptan-3-yl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 174314432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).