methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate

C15H17F3N4O2 — CID 167751259

IUPACmethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCc1c[nH]c2ncnc(N3CCC(C(=O)OC)(C(F)(F)F)C3)c12
InChIInChI=1S/C15H17F3N4O2/c1-3-9-6-19-11-10(9)12(21-8-20-11)22-5-4-14(7-22,13(23)24-2)15(16,17)18/h6,8H,3-5,7H2,1-2H3,(H,19,20,21)
InChIKeyLEYFBSSBPBCOHY-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.45
Rot. Bonds3

About methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 167751259) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID167751259
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Namemethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCc1c[nH]c2ncnc(N3CCC(C(=O)OC)(C(F)(F)F)C3)c12
InChIInChI=1S/C15H17F3N4O2/c1-3-9-6-19-11-10(9)12(21-8-20-11)22-5-4-14(7-22,13(23)24-2)15(16,17)18/h6,8H,3-5,7H2,1-2H3,(H,19,20,21)
InChIKeyLEYFBSSBPBCOHY-UHFFFAOYSA-N
XLogP2.45
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 167845501
5-ethyl-4-(3-methoxy-3-methylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167797899
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(methoxymethyl)azetidin-3-ol
CID 167859747
dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
CID 167973590
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 69237605
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167868077
4-cyclobutyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 167770192
2-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]propan-2-ol
CID 167813431
6-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-9-amine
CID 167944379
4-cyclohexyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 167879818
3-cyclopropyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167819507
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
CID 25061501

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 167751259) is methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate is CCc1c[nH]c2ncnc(N3CCC(C(=O)OC)(C(F)(F)F)C3)c12.
What is the InChIKey of methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is LEYFBSSBPBCOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-3-9-6-19-11-10(9)12(21-8-20-11)22-5-4-14(7-22,13(23)24-2)15(16,17)18/h6,8H,3-5,7H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 342.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 167751259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).