2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid

C42H52F3N7O8 — CID 170759218

About 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid

2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 170759218) has the molecular formula C42H52F3N7O8 and a molecular weight of 839.91 g/mol. Its IUPAC name is 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
• PubChem CID: 170759218
• Molecular Formula: C42H52F3N7O8
• Molecular Weight: 839.91 g/mol
• Exact Mass: 839.38
• IUPAC Name: 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
• SMILES: C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3C(=O)O)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCNC2(CC2)C1
• InChI: InChI=1S/C42H52F3N7O8/c1-26(59-24-38-8-6-29(7-9-38)60-25-38)32(35(55)49-15-14-46-40(23-49)10-11-40)48-33(53)31-19-50(20-39(31)21-51(22-39)37(58)41(12-13-41)42(43,44)45)34(54)28-16-47-52(18-28)17-27-4-2-3-5-30(27)36(56)57/h2-5,16,18,26,29,31-32,46H,6-15,17,19-25H2,1H3,(H,48,53)(H,56,57)/t26-,29?,31+,32+,38?/m1/s1
• InChIKey: OHDBWLFWAFISQW-WSLMYZSMSA-N
• XLogP: 2.69
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.91
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?

The IUPAC name of 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid (CID 170759218) is 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid is C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3C(=O)O)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCNC2(CC2)C1.

What is the InChIKey of 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?

The InChIKey is OHDBWLFWAFISQW-WSLMYZSMSA-N. The full InChI is InChI=1S/C42H52F3N7O8/c1-26(59-24-38-8-6-29(7-9-38)60-25-38)32(35(55)49-15-14-46-40(23-49)10-11-40)48-33(53)31-19-50(20-39(31)21-51(22-39)37(58)41(12-13-41)42(43,44)45)34(54)28-16-47-52(18-28)17-27-4-2-3-5-30(27)36(56)57/h2-5,16,18,26,29,31-32,46H,6-15,17,19-25H2,1H3,(H,48,53)(H,56,57)/t26-,29?,31+,32+,38?/m1/s1.

What are the key properties of 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?

2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 839.91 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(5S)-5-[[(2S,3R)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 170759218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).