methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C20H27F3N4O3 — CID 170632386

IUPACmethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1nccc(C(F)(F)F)n1)C(C)(C)C)C2(C)C
InChIInChI=1S/C20H27F3N4O3/c1-18(2,3)14(26-17-24-8-7-11(25-17)20(21,22)23)15(28)27-9-10-12(19(10,4)5)13(27)16(29)30-6/h7-8,10,12-14H,9H2,1-6H3,(H,24,25,26)/t10-,12-,13-,14+/m0/s1
InChIKeyUHIFVRNBWYNLEJ-DOERSZECSA-N
MW428.46 g/mol
LogP2.98
Rot. Bonds4

About methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 170632386) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID170632386
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Namemethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1nccc(C(F)(F)F)n1)C(C)(C)C)C2(C)C
InChIInChI=1S/C20H27F3N4O3/c1-18(2,3)14(26-17-24-8-7-11(25-17)20(21,22)23)15(28)27-9-10-12(19(10,4)5)13(27)16(29)30-6/h7-8,10,12-14H,9H2,1-6H3,(H,24,25,26)/t10-,12-,13-,14+/m0/s1
InChIKeyUHIFVRNBWYNLEJ-DOERSZECSA-N
XLogP2.98
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 134576753
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoate
CID 164018548
methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170631894
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170632031
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170632392
Sodium 1-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoyl]pyrrolidine-2-carboxylate
CID 132325293
1-Cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 132325294
Methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 144975354
[3-(Cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839422
[2-(2-Methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846649
Tert-butyl 1-(4-methylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate
CID 167987681
Methyl 2-acetamido-3-(1-(4-(trifluoromethyl)pyrimidin-2-yl)piperidin-4-yl)propanoate
CID 168442949

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 170632386) is methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1nccc(C(F)(F)F)n1)C(C)(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is UHIFVRNBWYNLEJ-DOERSZECSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c1-18(2,3)14(26-17-24-8-7-11(25-17)20(21,22)23)15(28)27-9-10-12(19(10,4)5)13(27)16(29)30-6/h7-8,10,12-14H,9H2,1-6H3,(H,24,25,26)/t10-,12-,13-,14+/m0/s1.
What are the key properties of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 170632386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).