(1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H27F3N6O3 — CID 169194453

IUPAC(1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(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)c1cccnn1)C2(C)C
InChIInChI=1S/C22H27F3N6O3/c1-20(2,3)16(29-19(34)22(23,24)25)18(33)31-10-11-14(21(11,4)5)15(31)17(32)28-13(9-26)12-7-6-8-27-30-12/h6-8,11,13-16H,10H2,1-5H3,(H,28,32)(H,29,34)/t11-,13?,14-,15-,16+/m0/s1
InChIKeyLMJIGFJOPZGZSE-NRXRAGHUSA-N
MW480.49 g/mol
LogP1.73
Rot. Bonds5

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

(1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194453) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-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-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169194453
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name(1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(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)c1cccnn1)C2(C)C
InChIInChI=1S/C22H27F3N6O3/c1-20(2,3)16(29-19(34)22(23,24)25)18(33)31-10-11-14(21(11,4)5)15(31)17(32)28-13(9-26)12-7-6-8-27-30-12/h6-8,11,13-16H,10H2,1-5H3,(H,28,32)(H,29,34)/t11-,13?,14-,15-,16+/m0/s1
InChIKeyLMJIGFJOPZGZSE-NRXRAGHUSA-N
XLogP1.73
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-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-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-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-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194453) is (1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-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-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-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-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(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)c1cccnn1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is LMJIGFJOPZGZSE-NRXRAGHUSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-20(2,3)16(29-19(34)22(23,24)25)18(33)31-10-11-14(21(11,4)5)15(31)17(32)28-13(9-26)12-7-6-8-27-30-12/h6-8,11,13-16H,10H2,1-5H3,(H,28,32)(H,29,34)/t11-,13?,14-,15-,16+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 1.73, 5 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(pyridazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).