(1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H35BrF3N5O4 — CID 167522000

IUPAC(1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cncc3cccc(Br)c13)C2(C)C
InChIInChI=1S/C32H35BrF3N5O4/c1-16(45-31(9-10-31)19-7-8-19)25(40-29(44)32(34,35)36)28(43)41-15-21-24(30(21,2)3)26(41)27(42)39-20(12-37)11-18-14-38-13-17-5-4-6-22(33)23(17)18/h4-6,13-14,16,19-21,24-26H,7-11,15H2,1-3H3,(H,39,42)(H,40,44)/t16-,20?,21+,24+,25+,26+/m1/s1
InChIKeyRIVGJGMUVLAGDI-SOQYQMBOSA-N
MW690.56 g/mol
LogP4.43
Rot. Bonds10

About (1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522000) has the molecular formula C32H35BrF3N5O4 and a molecular weight of 690.56 g/mol. Its IUPAC name is (1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-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-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167522000
Molecular FormulaC32H35BrF3N5O4
Molecular Weight690.56 g/mol
Exact Mass689.18
IUPAC Name(1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cncc3cccc(Br)c13)C2(C)C
InChIInChI=1S/C32H35BrF3N5O4/c1-16(45-31(9-10-31)19-7-8-19)25(40-29(44)32(34,35)36)28(43)41-15-21-24(30(21,2)3)26(41)27(42)39-20(12-37)11-18-14-38-13-17-5-4-6-22(33)23(17)18/h4-6,13-14,16,19-21,24-26H,7-11,15H2,1-3H3,(H,39,42)(H,40,44)/t16-,20?,21+,24+,25+,26+/m1/s1
InChIKeyRIVGJGMUVLAGDI-SOQYQMBOSA-N
XLogP4.43
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-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-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522000) is (1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-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-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-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-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cncc3cccc(Br)c13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RIVGJGMUVLAGDI-SOQYQMBOSA-N. The full InChI is InChI=1S/C32H35BrF3N5O4/c1-16(45-31(9-10-31)19-7-8-19)25(40-29(44)32(34,35)36)28(43)41-15-21-24(30(21,2)3)26(41)27(42)39-20(12-37)11-18-14-38-13-17-5-4-6-22(33)23(17)18/h4-6,13-14,16,19-21,24-26H,7-11,15H2,1-3H3,(H,39,42)(H,40,44)/t16-,20?,21+,24+,25+,26+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 690.56 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).