methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate

C18H23F3N4O2 — CID 156529504

IUPACmethyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
SMILESCOC(=O)CC1[C@@H]2C[C@H]1CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2
InChIInChI=1S/C18H23F3N4O2/c1-10-3-4-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-11-5-12(9-24)13(11)6-16(26)27-2/h7,10-13H,3-6,8-9H2,1-2H3/t10?,11-,12+,13?
InChIKeyHLZAHWPZFLNAQT-UNTZMWQOSA-N
MW384.40 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate

methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate (PubChem CID 156529504) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
PubChem CID156529504
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
SMILESCOC(=O)CC1[C@@H]2C[C@H]1CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2
InChIInChI=1S/C18H23F3N4O2/c1-10-3-4-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-11-5-12(9-24)13(11)6-16(26)27-2/h7,10-13H,3-6,8-9H2,1-2H3/t10?,11-,12+,13?
InChIKeyHLZAHWPZFLNAQT-UNTZMWQOSA-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-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The IUPAC name of methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate (CID 156529504) is methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate is COC(=O)CC1[C@@H]2C[C@H]1CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2.
What is the InChIKey of methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The InChIKey is HLZAHWPZFLNAQT-UNTZMWQOSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-10-3-4-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-11-5-12(9-24)13(11)6-16(26)27-2/h7,10-13H,3-6,8-9H2,1-2H3/t10?,11-,12+,13?.
What are the key properties of methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-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-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate is sourced from PubChem (CID 156529504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).