ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate

C18H17F3N4O2 — CID 126745161

IUPACethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)CCn1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc21
InChIInChI=1S/C18H17F3N4O2/c1-2-27-15(26)8-10-25-9-7-14-16(22-11-23-17(14)25)24-13-5-3-12(4-6-13)18(19,20)21/h3-7,9,11H,2,8,10H2,1H3,(H,22,23,24)
InChIKeyGEVDNUWULNOJID-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.15
Rot. Bonds6

About ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate

ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate (PubChem CID 126745161) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
PubChem CID126745161
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Nameethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)CCn1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc21
InChIInChI=1S/C18H17F3N4O2/c1-2-27-15(26)8-10-25-9-7-14-16(22-11-23-17(14)25)24-13-5-3-12(4-6-13)18(19,20)21/h3-7,9,11H,2,8,10H2,1H3,(H,22,23,24)
InChIKeyGEVDNUWULNOJID-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate (CID 126745161) is ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate is CCOC(=O)CCn1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc21.
What is the InChIKey of ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The InChIKey is GEVDNUWULNOJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-2-27-15(26)8-10-25-9-7-14-16(22-11-23-17(14)25)24-13-5-3-12(4-6-13)18(19,20)21/h3-7,9,11H,2,8,10H2,1H3,(H,22,23,24).
What are the key properties of ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate has a molecular weight of 378.35 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 126745161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).