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

C22H29F3N6O4 — CID 170166591

IUPAC(1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1cccnn1)C2(C)C
InChIInChI=1S/C22H29F3N6O4/c1-20(2,3)15(29-19(35)22(23,24)25)18(34)31-9-10-12(21(10,4)5)14(31)17(33)28-13(16(26)32)11-7-6-8-27-30-11/h6-8,10,12-15H,9H2,1-5H3,(H2,26,32)(H,28,33)(H,29,35)/t10-,12-,13?,14-,15?/m0/s1
InChIKeyJHEMWZZVNPSSPT-KPZIJZHKSA-N
MW498.51 g/mol
LogP0.70
Rot. Bonds6

About (1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170166591) has the molecular formula C22H29F3N6O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is (1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170166591
Molecular FormulaC22H29F3N6O4
Molecular Weight498.51 g/mol
Exact Mass498.22
IUPAC Name(1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1cccnn1)C2(C)C
InChIInChI=1S/C22H29F3N6O4/c1-20(2,3)15(29-19(35)22(23,24)25)18(34)31-9-10-12(21(10,4)5)14(31)17(33)28-13(16(26)32)11-7-6-8-27-30-11/h6-8,10,12-15H,9H2,1-5H3,(H2,26,32)(H,28,33)(H,29,35)/t10-,12-,13?,14-,15?/m0/s1
InChIKeyJHEMWZZVNPSSPT-KPZIJZHKSA-N
XLogP0.70
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170166591) is (1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1cccnn1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JHEMWZZVNPSSPT-KPZIJZHKSA-N. The full InChI is InChI=1S/C22H29F3N6O4/c1-20(2,3)15(29-19(35)22(23,24)25)18(34)31-9-10-12(21(10,4)5)14(31)17(33)28-13(16(26)32)11-7-6-8-27-30-11/h6-8,10,12-15H,9H2,1-5H3,(H2,26,32)(H,28,33)(H,29,35)/t10-,12-,13?,14-,15?/m0/s1.
What are the key properties of (1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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 498.51 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-3-[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 170166591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).