(1R,2S,5S)-N-[3-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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

C31H37BrF3N5O4 — CID 167522256

About (1R,2S,5S)-N-[3-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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 167522256) has the molecular formula C31H37BrF3N5O4 and a molecular weight of 680.57 g/mol. Its IUPAC name is (1R,2S,5S)-N-[3-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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: 167522256
• Molecular Formula: C31H37BrF3N5O4
• Molecular Weight: 680.57 g/mol
• Exact Mass: 679.20
• IUPAC Name: (1R,2S,5S)-N-[3-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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)NC(C#N)CCc1cncc3cccc(Br)c13)C2(C)C
• InChI: InChI=1S/C31H37BrF3N5O4/c1-16(44-29(2,3)4)24(39-28(43)31(33,34)35)27(42)40-15-20-23(30(20,5)6)25(40)26(41)38-19(12-36)11-10-18-14-37-13-17-8-7-9-21(32)22(17)18/h7-9,13-14,16,19-20,23-25H,10-11,15H2,1-6H3,(H,38,41)(H,39,43)/t16-,19?,20+,23+,24+,25+/m1/s1
• InChIKey: LTHONVMIGUPIMI-YDFFYWNKSA-N
• XLogP: 4.67
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[3-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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 167522256) is (1R,2S,5S)-N-[3-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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)NC(C#N)CCc1cncc3cccc(Br)c13)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[3-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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 LTHONVMIGUPIMI-YDFFYWNKSA-N. The full InChI is InChI=1S/C31H37BrF3N5O4/c1-16(44-29(2,3)4)24(39-28(43)31(33,34)35)27(42)40-15-20-23(30(20,5)6)25(40)26(41)38-19(12-36)11-10-18-14-37-13-17-8-7-9-21(32)22(17)18/h7-9,13-14,16,19-20,23-25H,10-11,15H2,1-6H3,(H,38,41)(H,39,43)/t16-,19?,20+,23+,24+,25+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[3-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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 680.57 g/mol, XLogP of 4.67, 9 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-(5-bromoisoquinolin-4-yl)-1-cyanopropyl]-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 167522256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).