(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H30BrF3N6O4 — CID 167523025

About (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167523025) has the molecular formula C27H30BrF3N6O4 and a molecular weight of 639.47 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167523025
• Molecular Formula: C27H30BrF3N6O4
• Molecular Weight: 639.47 g/mol
• Exact Mass: 638.15
• IUPAC Name: (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C[C@@H](OC1(C)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cnn3cccc(Br)c13)C2(C)C
• InChI: InChI=1S/C27H30BrF3N6O4/c1-13(41-26(4)7-8-26)19(35-24(40)27(29,30)31)23(39)36-12-15-18(25(15,2)3)21(36)22(38)34-17(10-32)14-11-33-37-9-5-6-16(28)20(14)37/h5-6,9,11,13,15,17-19,21H,7-8,12H2,1-4H3,(H,34,38)(H,35,40)/t13-,15+,17?,18+,19+,21+/m1/s1
• InChIKey: GCATZIZAEUQAND-ZSMQPMKWSA-N
• XLogP: 3.27
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167523025) is (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)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-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC1(C)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cnn3cccc(Br)c13)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GCATZIZAEUQAND-ZSMQPMKWSA-N. The full InChI is InChI=1S/C27H30BrF3N6O4/c1-13(41-26(4)7-8-26)19(35-24(40)27(29,30)31)23(39)36-12-15-18(25(15,2)3)21(36)22(38)34-17(10-32)14-11-33-37-9-5-6-16(28)20(14)37/h5-6,9,11,13,15,17-19,21H,7-8,12H2,1-4H3,(H,34,38)(H,35,40)/t13-,15+,17?,18+,19+,21+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 639.47 g/mol, XLogP of 3.27, 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-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167523025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).