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

C18H23F3N4O2 — CID 154636928

IUPACmethyl 2-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)CC12C
InChIInChI=1S/C18H23F3N4O2/c1-10-4-5-25(10)16-22-13(18(19,20)21)7-14(23-16)24-8-12-11(6-15(26)27-3)17(12,2)9-24/h7,10-12H,4-6,8-9H2,1-3H3/t10-,11?,12?,17?/m0/s1
InChIKeyRQDDBRGHGBJFRH-CCOGEBNFSA-N
MW384.40 g/mol
LogP2.73
Rot. Bonds4

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

methyl 2-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 154636928) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 2-[1-methyl-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-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID154636928
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)CC12C
InChIInChI=1S/C18H23F3N4O2/c1-10-4-5-25(10)16-22-13(18(19,20)21)7-14(23-16)24-8-12-11(6-15(26)27-3)17(12,2)9-24/h7,10-12H,4-6,8-9H2,1-3H3/t10-,11?,12?,17?/m0/s1
InChIKeyRQDDBRGHGBJFRH-CCOGEBNFSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-methyl-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-[1-methyl-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-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 154636928) is methyl 2-[1-methyl-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-[1-methyl-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-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)CC12C.
What is the InChIKey of methyl 2-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is RQDDBRGHGBJFRH-CCOGEBNFSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-10-4-5-25(10)16-22-13(18(19,20)21)7-14(23-16)24-8-12-11(6-15(26)27-3)17(12,2)9-24/h7,10-12H,4-6,8-9H2,1-3H3/t10-,11?,12?,17?/m0/s1.
What are the key properties of methyl 2-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[1-methyl-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 384.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-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 154636928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).