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

C39H42F6N4O5 — CID 170757509

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

2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid (PubChem CID 170757509) has the molecular formula C39H42F6N4O5 and a molecular weight of 760.78 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]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-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
• PubChem CID: 170757509
• Molecular Formula: C39H42F6N4O5
• Molecular Weight: 760.78 g/mol
• Exact Mass: 760.31
• IUPAC Name: 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
• SMILES: CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4C(F)(F)F)c3)C[C@H]2COCc2cccc(C3CCC(F)(F)CC3)c2C(=O)O)C1
• InChI: InChI=1S/C39H42F6N4O5/c1-36(2)13-31(36)34(51)48-21-37(22-48)20-47(33(50)26-14-46-49(16-26)15-24-6-7-28(40)12-30(24)39(43,44)45)17-27(37)19-54-18-25-4-3-5-29(32(25)35(52)53)23-8-10-38(41,42)11-9-23/h3-7,12,14,16,23,27,31H,8-11,13,15,17-22H2,1-2H3,(H,52,53)/t27-,31+/m0/s1
• InChIKey: BHCVVZYHUHRGFG-JTSJOTPCSA-N
• XLogP: 7.24
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.78
LogP ≤ 5	7.24
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-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]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-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid (CID 170757509) is 2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]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-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]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-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4C(F)(F)F)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-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?

The InChIKey is BHCVVZYHUHRGFG-JTSJOTPCSA-N. The full InChI is InChI=1S/C39H42F6N4O5/c1-36(2)13-31(36)34(51)48-21-37(22-48)20-47(33(50)26-14-46-49(16-26)15-24-6-7-28(40)12-30(24)39(43,44)45)17-27(37)19-54-18-25-4-3-5-29(32(25)35(52)53)23-8-10-38(41,42)11-9-23/h3-7,12,14,16,23,27,31H,8-11,13,15,17-22H2,1-2H3,(H,52,53)/t27-,31+/m0/s1.

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

2-(4,4-difluorocyclohexyl)-6-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid has a molecular weight of 760.78 g/mol, XLogP of 7.24, 10 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-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 170757509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).