(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H34F3N5O4 — CID 167522474

About (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522474) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167522474
• Molecular Formula: C30H34F3N5O4
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.26
• IUPAC Name: (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C#N)Cc3cccc4cncc1c34)C2(C)C
• InChI: InChI=1S/C30H34F3N5O4/c1-15(42-27(2,3)4)22(36-26(41)30(31,32)33)25(40)38-13-19-21(28(19,5)6)23(38)24(39)37-29(14-34)10-16-8-7-9-17-11-35-12-18(29)20(16)17/h7-9,11-12,15,19,21-23H,10,13H2,1-6H3,(H,36,41)(H,37,39)/t15-,19+,21+,22+,23+,29?/m1/s1
• InChIKey: IYXXQTAJPQTPPV-UUKDPTSZSA-N
• XLogP: 3.36
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522474) is (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C#N)Cc3cccc4cncc1c34)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IYXXQTAJPQTPPV-UUKDPTSZSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-15(42-27(2,3)4)22(36-26(41)30(31,32)33)25(40)38-13-19-21(28(19,5)6)23(38)24(39)37-29(14-34)10-16-8-7-9-17-11-35-12-18(29)20(16)17/h7-9,11-12,15,19,21-23H,10,13H2,1-6H3,(H,36,41)(H,37,39)/t15-,19+,21+,22+,23+,29?/m1/s1.

What are the key properties of (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 585.63 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).