ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate

C18H23F3N4O2 — CID 175435541

IUPACethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCCOC(=O)C1CC12CCN(c1cc(C(F)(F)F)nc(N3CC[C@@H]3C)n1)C2
InChIInChI=1S/C18H23F3N4O2/c1-3-27-15(26)12-9-17(12)5-7-24(10-17)14-8-13(18(19,20)21)22-16(23-14)25-6-4-11(25)2/h8,11-12H,3-7,9-10H2,1-2H3/t11-,12?,17?/m0/s1
InChIKeyZGSRHILVDJAFKW-DLGFLZQMSA-N
MW384.40 g/mol
LogP2.87
Rot. Bonds4

About ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate

ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate (PubChem CID 175435541) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate
PubChem CID175435541
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Nameethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCCOC(=O)C1CC12CCN(c1cc(C(F)(F)F)nc(N3CC[C@@H]3C)n1)C2
InChIInChI=1S/C18H23F3N4O2/c1-3-27-15(26)12-9-17(12)5-7-24(10-17)14-8-13(18(19,20)21)22-16(23-14)25-6-4-11(25)2/h8,11-12H,3-7,9-10H2,1-2H3/t11-,12?,17?/m0/s1
InChIKeyZGSRHILVDJAFKW-DLGFLZQMSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate (CID 175435541) is ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate is CCOC(=O)C1CC12CCN(c1cc(C(F)(F)F)nc(N3CC[C@@H]3C)n1)C2.
What is the InChIKey of ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate?
The InChIKey is ZGSRHILVDJAFKW-DLGFLZQMSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-3-27-15(26)12-9-17(12)5-7-24(10-17)14-8-13(18(19,20)21)22-16(23-14)25-6-4-11(25)2/h8,11-12H,3-7,9-10H2,1-2H3/t11-,12?,17?/m0/s1.
What are the key properties of ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate?
ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 175435541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).