(1R,2S,5S)-N-[cyano-[4-(4-fluorophenyl)-1,2,4-triazol-3-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

C26H29F4N7O3 — CID 175899217

About (1R,2S,5S)-N-[cyano-[4-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(4-fluorophenyl)-1,2,4-triazol-3-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 175899217) has the molecular formula C26H29F4N7O3 and a molecular weight of 563.56 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-[4-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(4-fluorophenyl)-1,2,4-triazol-3-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: 175899217
• Molecular Formula: C26H29F4N7O3
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.23
• IUPAC Name: (1R,2S,5S)-N-[cyano-[4-(4-fluorophenyl)-1,2,4-triazol-3-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)c1nncn1-c1ccc(F)cc1)C2(C)C
• InChI: InChI=1S/C26H29F4N7O3/c1-24(2,3)19(34-23(40)26(28,29)30)22(39)36-11-15-17(25(15,4)5)18(36)21(38)33-16(10-31)20-35-32-12-37(20)14-8-6-13(27)7-9-14/h6-9,12,15-19H,11H2,1-5H3,(H,33,38)(H,34,40)/t15-,16?,17-,18-,19+/m0/s1
• InChIKey: LXPOVBJHBFTGHP-PMCHWUPSSA-N
• XLogP: 2.66
• TPSA: 133.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-[4-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(4-fluorophenyl)-1,2,4-triazol-3-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 175899217) is (1R,2S,5S)-N-[cyano-[4-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(4-fluorophenyl)-1,2,4-triazol-3-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)c1nncn1-c1ccc(F)cc1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[cyano-[4-(4-fluorophenyl)-1,2,4-triazol-3-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 LXPOVBJHBFTGHP-PMCHWUPSSA-N. The full InChI is InChI=1S/C26H29F4N7O3/c1-24(2,3)19(34-23(40)26(28,29)30)22(39)36-11-15-17(25(15,4)5)18(36)21(38)33-16(10-31)20-35-32-12-37(20)14-8-6-13(27)7-9-14/h6-9,12,15-19H,11H2,1-5H3,(H,33,38)(H,34,40)/t15-,16?,17-,18-,19+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[cyano-[4-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(4-fluorophenyl)-1,2,4-triazol-3-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 563.56 g/mol, XLogP of 2.66, 6 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-[4-(4-fluorophenyl)-1,2,4-triazol-3-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 175899217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).