methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C19H25F3N4O2 — CID 130204564

IUPACmethyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@]2(C)CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)C[C@]12C
InChIInChI=1S/C19H25F3N4O2/c1-11-5-6-26(11)16-23-13(19(20,21)22)8-14(24-16)25-9-17(2)12(7-15(27)28-4)18(17,3)10-25/h8,11-12H,5-7,9-10H2,1-4H3/t11-,12?,17-,18+/m0/s1
InChIKeyBRXFBFJSPCQOJX-VIHTUXJCSA-N
MW398.43 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 130204564) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID130204564
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Namemethyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@]2(C)CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)C[C@]12C
InChIInChI=1S/C19H25F3N4O2/c1-11-5-6-26(11)16-23-13(19(20,21)22)8-14(24-16)25-9-17(2)12(7-15(27)28-4)18(17,3)10-25/h8,11-12H,5-7,9-10H2,1-4H3/t11-,12?,17-,18+/m0/s1
InChIKeyBRXFBFJSPCQOJX-VIHTUXJCSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
US10174007, Example 6
CID 129278511
US10174007, Example 24
CID 129278696
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 20
CID 129309715
US11634410, Example 28
CID 129309718
US11634410, Example 17
CID 129309719
US11634410, Example 26
CID 129309721
US11634410, Example 25
CID 129309725

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 130204564) is methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1[C@]2(C)CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)C[C@]12C.
What is the InChIKey of methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is BRXFBFJSPCQOJX-VIHTUXJCSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-11-5-6-26(11)16-23-13(19(20,21)22)8-14(24-16)25-9-17(2)12(7-15(27)28-4)18(17,3)10-25/h8,11-12H,5-7,9-10H2,1-4H3/t11-,12?,17-,18+/m0/s1.
What are the key properties of methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 398.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 130204564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).