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

C37H43F3N4O5 — CID 170757141

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

2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid (PubChem CID 170757141) has the molecular formula C37H43F3N4O5 and a molecular weight of 680.77 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
• PubChem CID: 170757141
• Molecular Formula: C37H43F3N4O5
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.32
• IUPAC Name: 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
• SMILES: CC(C)(C)C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)C[C@H]2COCc2cccc(C3CCC(F)(F)CC3)c2C(=O)O)C1
• InChI: InChI=1S/C37H43F3N4O5/c1-35(2,3)34(48)43-22-36(23-43)21-42(32(45)27-15-41-44(17-27)16-24-7-9-29(38)10-8-24)18-28(36)20-49-19-26-5-4-6-30(31(26)33(46)47)25-11-13-37(39,40)14-12-25/h4-10,15,17,25,28H,11-14,16,18-23H2,1-3H3,(H,46,47)/t28-/m0/s1
• InChIKey: FINYNOIXNTZZPI-NDEPHWFRSA-N
• XLogP: 6.23
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?

The IUPAC name of 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid (CID 170757141) is 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid.

What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?

The canonical SMILES for 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid is CC(C)(C)C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)C[C@H]2COCc2cccc(C3CCC(F)(F)CC3)c2C(=O)O)C1.

What is the InChIKey of 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?

The InChIKey is FINYNOIXNTZZPI-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H43F3N4O5/c1-35(2,3)34(48)43-22-36(23-43)21-42(32(45)27-15-41-44(17-27)16-24-7-9-29(38)10-8-24)18-28(36)20-49-19-26-5-4-6-30(31(26)33(46)47)25-11-13-37(39,40)14-12-25/h4-10,15,17,25,28H,11-14,16,18-23H2,1-3H3,(H,46,47)/t28-/m0/s1.

What are the key properties of 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?

2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid has a molecular weight of 680.77 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-(2,2-dimethylpropanoyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 170757141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).