(1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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

C29H32F5N5O4 — CID 167522498

IUPAC(1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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
SMILESC[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)c1cncc3c(F)c(F)ccc13)C2(C)C
InChIInChI=1S/C29H32F5N5O4/c1-13(43-27(2,3)4)22(38-26(42)29(32,33)34)25(41)39-12-17-20(28(17,5)6)23(39)24(40)37-19(9-35)15-10-36-11-16-14(15)7-8-18(30)21(16)31/h7-8,10-11,13,17,19-20,22-23H,12H2,1-6H3,(H,37,40)(H,38,42)/t13-,17+,19?,20+,22+,23+/m1/s1
InChIKeyXYQOPLIIUWMMJD-IAFCBWFFSA-N
MW609.60 g/mol
LogP3.93
Rot. Bonds7

About (1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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-(7,8-difluoroisoquinolin-4-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 167522498) has the molecular formula C29H32F5N5O4 and a molecular weight of 609.60 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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-(7,8-difluoroisoquinolin-4-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 CID167522498
Molecular FormulaC29H32F5N5O4
Molecular Weight609.60 g/mol
Exact Mass609.24
IUPAC Name(1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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
SMILESC[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)c1cncc3c(F)c(F)ccc13)C2(C)C
InChIInChI=1S/C29H32F5N5O4/c1-13(43-27(2,3)4)22(38-26(42)29(32,33)34)25(41)39-12-17-20(28(17,5)6)23(39)24(40)37-19(9-35)15-10-36-11-16-14(15)7-8-18(30)21(16)31/h7-8,10-11,13,17,19-20,22-23H,12H2,1-6H3,(H,37,40)(H,38,42)/t13-,17+,19?,20+,22+,23+/m1/s1
InChIKeyXYQOPLIIUWMMJD-IAFCBWFFSA-N
XLogP3.93
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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-(7,8-difluoroisoquinolin-4-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 167522498) is (1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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-(7,8-difluoroisoquinolin-4-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-(7,8-difluoroisoquinolin-4-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 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)c1cncc3c(F)c(F)ccc13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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 XYQOPLIIUWMMJD-IAFCBWFFSA-N. The full InChI is InChI=1S/C29H32F5N5O4/c1-13(43-27(2,3)4)22(38-26(42)29(32,33)34)25(41)39-12-17-20(28(17,5)6)23(39)24(40)37-19(9-35)15-10-36-11-16-14(15)7-8-18(30)21(16)31/h7-8,10-11,13,17,19-20,22-23H,12H2,1-6H3,(H,37,40)(H,38,42)/t13-,17+,19?,20+,22+,23+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-(7,8-difluoroisoquinolin-4-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-(7,8-difluoroisoquinolin-4-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 609.60 g/mol, XLogP of 3.93, 7 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-(7,8-difluoroisoquinolin-4-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 167522498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).