7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid

C31H35F6N5O5 — CID 166666821

About 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid

7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166666821) has the molecular formula C31H35F6N5O5 and a molecular weight of 671.64 g/mol. Its IUPAC name is 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166666821
• Molecular Formula: C31H35F6N5O5
• Molecular Weight: 671.64 g/mol
• Exact Mass: 671.25
• IUPAC Name: 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(NC(c1ccc2c(c1)oc1ccc(C(=O)NCCN(C)C)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H34F3N5O3.C2HF3O2/c1-17(2)13-22(27(39)36-28(16-33)9-10-28)35-25(29(30,31)32)18-5-7-20-21-14-19(26(38)34-11-12-37(3)4)6-8-23(21)40-24(20)15-18;3-2(4,5)1(6)7/h5-8,14-15,17,22,25,35H,9-13H2,1-4H3,(H,34,38)(H,36,39);(H,6,7)
• InChIKey: SMHVVVGKSXJGJK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 147.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid (CID 166666821) is 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CC(NC(c1ccc2c(c1)oc1ccc(C(=O)NCCN(C)C)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SMHVVVGKSXJGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O3.C2HF3O2/c1-17(2)13-22(27(39)36-28(16-33)9-10-28)35-25(29(30,31)32)18-5-7-20-21-14-19(26(38)34-11-12-37(3)4)6-8-23(21)40-24(20)15-18;3-2(4,5)1(6)7/h5-8,14-15,17,22,25,35H,9-13H2,1-4H3,(H,34,38)(H,36,39);(H,6,7).

What are the key properties of 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?

7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 671.64 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166666821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).