(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H30F3N7O3 — CID 169194200

About (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194200) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 169194200
• Molecular Formula: C26H30F3N7O3
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.24
• IUPAC Name: (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCN(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1nncc3ccccc13)C2(C)C
• InChI: InChI=1S/C26H30F3N7O3/c1-5-35(4)13-18(33-24(39)26(27,28)29)23(38)36-12-16-19(25(16,2)3)21(36)22(37)32-17(10-30)20-15-9-7-6-8-14(15)11-31-34-20/h6-9,11,16-19,21H,5,12-13H2,1-4H3,(H,32,37)(H,33,39)/t16-,17?,18-,19-,21-/m0/s1
• InChIKey: WPFUUSAMHMXYKB-UTTKFVPTSA-N
• XLogP: 1.79
• TPSA: 131.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194200) is (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCN(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1nncc3ccccc13)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is WPFUUSAMHMXYKB-UTTKFVPTSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c1-5-35(4)13-18(33-24(39)26(27,28)29)23(38)36-12-16-19(25(16,2)3)21(36)22(37)32-17(10-30)20-15-9-7-6-8-14(15)11-31-34-20/h6-9,11,16-19,21H,5,12-13H2,1-4H3,(H,32,37)(H,33,39)/t16-,17?,18-,19-,21-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).