(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H30F3N5O4S — CID 167451200

IUPAC(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3ccccc13)C2(C)C
InChIInChI=1S/C26H30F3N5O4S/c1-24(2,3)21(33-39(37,38)26(27,28)29)23(36)34-13-17-19(25(17,4)5)20(34)22(35)32-18(10-30)16-12-31-11-14-8-6-7-9-15(14)16/h6-9,11-12,17-21,33H,13H2,1-5H3,(H,32,35)/t17-,18?,19-,20-,21+/m0/s1
InChIKeyUPPRVNXWPILQHF-DMEROMKCSA-N
MW565.62 g/mol
LogP3.25
Rot. Bonds6

About (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167451200) has the molecular formula C26H30F3N5O4S and a molecular weight of 565.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167451200
Molecular FormulaC26H30F3N5O4S
Molecular Weight565.62 g/mol
Exact Mass565.20
IUPAC Name(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3ccccc13)C2(C)C
InChIInChI=1S/C26H30F3N5O4S/c1-24(2,3)21(33-39(37,38)26(27,28)29)23(36)34-13-17-19(25(17,4)5)20(34)22(35)32-18(10-30)16-12-31-11-14-8-6-7-9-15(14)16/h6-9,11-12,17-21,33H,13H2,1-5H3,(H,32,35)/t17-,18?,19-,20-,21+/m0/s1
InChIKeyUPPRVNXWPILQHF-DMEROMKCSA-N
XLogP3.25
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

US20240336610, Example 14
CID 167451190
US20240336610, Example 22
CID 167451192
US20240336610, Example 16
CID 167451194
US20240336610, Example 12
CID 167451196
US20240336610, Example 25
CID 167451197
US20240336610, Example 19
CID 167451208
US20240336610, Example 33
CID 167451211
US20240336610, Example 36
CID 167993661
US20240336610, Example 7
CID 172186588
(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175639619
(1R,2S,5S)-N-[(1S,2S)-2-amino-1-isoquinolin-4-yl-2-sulfanylethyl]-3-[(2R)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646725
(1R,2S,5S)-N-[(1S)-2-amino-1-(8-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2R)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646728

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167451200) is (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3ccccc13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UPPRVNXWPILQHF-DMEROMKCSA-N. The full InChI is InChI=1S/C26H30F3N5O4S/c1-24(2,3)21(33-39(37,38)26(27,28)29)23(36)34-13-17-19(25(17,4)5)20(34)22(35)32-18(10-30)16-12-31-11-14-8-6-7-9-15(14)16/h6-9,11-12,17-21,33H,13H2,1-5H3,(H,32,35)/t17-,18?,19-,20-,21+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167451200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).