2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine

C36H46F2N6O4S — CID 169198016

About 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine

2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine (PubChem CID 169198016) has the molecular formula C36H46F2N6O4S and a molecular weight of 696.87 g/mol. Its IUPAC name is 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine
• PubChem CID: 169198016
• Molecular Formula: C36H46F2N6O4S
• Molecular Weight: 696.87 g/mol
• Exact Mass: 696.33
• IUPAC Name: 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine
• SMILES: COCCCN(C)C.Cc1csc([C@@H](C)NC(=O)C2CC3CC3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1.[H]/N=C/N
• InChI: InChI=1S/C29H27F2N3O3S.C6H15NO.CH4N2/c1-15-9-25(38-14-15)16(2)33-28(37)24-12-18-11-23(18)34(24)26(35)13-32-27(36)17-7-8-22-20(10-17)19-5-3-4-6-21(19)29(22,30)31;1-7(2)5-4-6-8-3;2-1-3/h3-10,14,16,18,23-24H,11-13H2,1-2H3,(H,32,36)(H,33,37);4-6H2,1-3H3;1H,(H3,2,3)/t16-,18?,23?,24?;;/m1../s1
• InChIKey: ZHOWEMNCCUYHBA-PESLIHRYSA-N
• XLogP: 4.91
• TPSA: 140.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.87
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine?

The IUPAC name of 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine (CID 169198016) is 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine?

The canonical SMILES for 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine is COCCCN(C)C.Cc1csc([C@@H](C)NC(=O)C2CC3CC3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1.[H]/N=C/N.

What is the InChIKey of 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine?

The InChIKey is ZHOWEMNCCUYHBA-PESLIHRYSA-N. The full InChI is InChI=1S/C29H27F2N3O3S.C6H15NO.CH4N2/c1-15-9-25(38-14-15)16(2)33-28(37)24-12-18-11-23(18)34(24)26(35)13-32-27(36)17-7-8-22-20(10-17)19-5-3-4-6-21(19)29(22,30)31;1-7(2)5-4-6-8-3;2-1-3/h3-10,14,16,18,23-24H,11-13H2,1-2H3,(H,32,36)(H,33,37);4-6H2,1-3H3;1H,(H3,2,3)/t16-,18?,23?,24?;;/m1../s1.

What are the key properties of 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine?

2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine has a molecular weight of 696.87 g/mol, XLogP of 4.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[(1R)-1-(4-methylthiophen-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanimidamide;3-methoxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 169198016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).