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

C20H27F3N4O3 — CID 170631894

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1ccnc(C(F)(F)F)n1)C(C)(C)C)C2(C)C
InChIInChI=1S/C20H27F3N4O3/c1-18(2,3)14(25-11-7-8-24-17(26-11)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
InChIKeyXCOOUFTUHFHMFW-DOERSZECSA-N
MW428.46 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 170631894) 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-[[2-(trifluoromethyl)pyrimidin-4-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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID170631894
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1ccnc(C(F)(F)F)n1)C(C)(C)C)C2(C)C
InChIInChI=1S/C20H27F3N4O3/c1-18(2,3)14(25-11-7-8-24-17(26-11)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
InChIKeyXCOOUFTUHFHMFW-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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Acetyl-8-(2-pyrimidinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72890690
(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
CID 170631987
(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
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
(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
Tert-butyl 1-(2-methylpyrimidin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-2-carboxylate
CID 167870821
methyl (2S,4R)-1-methyl-4-{[(1-pyrimidin-2-ylpiperidin-4-yl)carbonyl]amino}pyrrolidine-2-carboxylate
CID 50974319
(5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 59440993
(5S,8S)-7-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 59441019
(2S,3S,6S)-5-[(2S)-2-[(2-aminopyrimidin-4-yl)amino]-2-cyclohexylacetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 59441179
(2S,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 59441314
(2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 70861124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](Nc1ccnc(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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is XCOOUFTUHFHMFW-DOERSZECSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c1-18(2,3)14(25-11-7-8-24-17(26-11)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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
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 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-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 170631894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).