(1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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

C27H34F3N7O5 — CID 175899293

About (1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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 175899293) has the molecular formula C27H34F3N7O5 and a molecular weight of 593.61 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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: 175899293
• Molecular Formula: C27H34F3N7O5
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.26
• IUPAC Name: (1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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: COc1nccn2ncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(C)(C)C)C4(C)C)c12
• InChI: InChI=1S/C27H34F3N7O5/c1-13(42-25(2,3)4)18(35-24(40)27(28,29)30)23(39)36-12-15-17(26(15,5)6)20(36)21(38)34-16(10-31)14-11-33-37-9-8-32-22(41-7)19(14)37/h8-9,11,13,15-18,20H,12H2,1-7H3,(H,34,38)(H,35,40)/t13-,15+,16?,17+,18+,20+/m1/s1
• InChIKey: YSSXCLQWOCMFGA-NNDYXSLDSA-N
• XLogP: 2.15
• TPSA: 150.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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 175899293) is (1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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 COc1nccn2ncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(C)(C)C)C4(C)C)c12.

What is the InChIKey of (1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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 YSSXCLQWOCMFGA-NNDYXSLDSA-N. The full InChI is InChI=1S/C27H34F3N7O5/c1-13(42-25(2,3)4)18(35-24(40)27(28,29)30)23(39)36-12-15-17(26(15,5)6)20(36)21(38)34-16(10-31)14-11-33-37-9-8-32-22(41-7)19(14)37/h8-9,11,13,15-18,20H,12H2,1-7H3,(H,34,38)(H,35,40)/t13-,15+,16?,17+,18+,20+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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 593.61 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-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 175899293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).