1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid

C39H46F4N4O3 — CID 177032835

About 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid

1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177032835) has the molecular formula C39H46F4N4O3 and a molecular weight of 694.81 g/mol. Its IUPAC name is 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 177032835
• Molecular Formula: C39H46F4N4O3
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.35
• IUPAC Name: 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
• SMILES: C=C1N2NCC2(F)C12CCN(CC(C)(F)F)CC2.COc1cc(CN2CC3(CC(F)C3)C2)ccc1-c1cccc2c(CCC(=O)O)cccc12
• InChI: InChI=1S/C27H28FNO3.C12H18F3N3/c1-32-25-12-18(15-29-16-27(17-29)13-20(28)14-27)8-10-24(25)23-7-3-5-21-19(9-11-26(30)31)4-2-6-22(21)23;1-9-11(12(15)7-16-18(9)12)3-5-17(6-4-11)8-10(2,13)14/h2-8,10,12,20H,9,11,13-17H2,1H3,(H,30,31);16H,1,3-8H2,2H3
• InChIKey: FKBRSATXGWFUKE-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177032835) is 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid is C=C1N2NCC2(F)C12CCN(CC(C)(F)F)CC2.COc1cc(CN2CC3(CC(F)C3)C2)ccc1-c1cccc2c(CCC(=O)O)cccc12.

What is the InChIKey of 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is FKBRSATXGWFUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3.C12H18F3N3/c1-32-25-12-18(15-29-16-27(17-29)13-20(28)14-27)8-10-24(25)23-7-3-5-21-19(9-11-26(30)31)4-2-6-22(21)23;1-9-11(12(15)7-16-18(9)12)3-5-17(6-4-11)8-10(2,13)14/h2-8,10,12,20H,9,11,13-17H2,1H3,(H,30,31);16H,1,3-8H2,2H3.

What are the key properties of 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid?

1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 694.81 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177032835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).