(1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H29F6N5O3 — CID 167521305

About (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521305) has the molecular formula C28H29F6N5O3 and a molecular weight of 597.56 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167521305
• Molecular Formula: C28H29F6N5O3
• Molecular Weight: 597.56 g/mol
• Exact Mass: 597.22
• IUPAC Name: (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(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)c1cncc3cc(C(F)(F)F)ccc13)C2(C)C
• InChI: InChI=1S/C28H29F6N5O3/c1-25(2,3)21(38-24(42)28(32,33)34)23(41)39-12-17-19(26(17,4)5)20(39)22(40)37-18(9-35)16-11-36-10-13-8-14(27(29,30)31)6-7-15(13)16/h6-8,10-11,17-21H,12H2,1-5H3,(H,37,40)(H,38,42)/t17-,18?,19-,20-,21+/m0/s1
• InChIKey: BHRQGZPMDAMBAL-DMEROMKCSA-N
• XLogP: 4.51
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521305) is (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(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)c1cncc3cc(C(F)(F)F)ccc13)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BHRQGZPMDAMBAL-DMEROMKCSA-N. The full InChI is InChI=1S/C28H29F6N5O3/c1-25(2,3)21(38-24(42)28(32,33)34)23(41)39-12-17-19(26(17,4)5)20(39)22(40)37-18(9-35)16-11-36-10-13-8-14(27(29,30)31)6-7-15(13)16/h6-8,10-11,17-21H,12H2,1-5H3,(H,37,40)(H,38,42)/t17-,18?,19-,20-,21+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 597.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).