ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate

C15H14F3N5O3 — CID 4136220

IUPACethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C15H14F3N5O3/c1-2-26-12(25)14(15(16,17)18,23-13-20-7-4-8-21-13)22-11(24)10-5-3-6-19-9-10/h3-9H,2H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyLWSNTJLASHNSGG-UHFFFAOYSA-N
MW369.30 g/mol
LogP1.54
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate

ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate (PubChem CID 4136220) has the molecular formula C15H14F3N5O3 and a molecular weight of 369.30 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate
PubChem CID4136220
Molecular FormulaC15H14F3N5O3
Molecular Weight369.30 g/mol
Exact Mass369.10
IUPAC Nameethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C15H14F3N5O3/c1-2-26-12(25)14(15(16,17)18,23-13-20-7-4-8-21-13)22-11(24)10-5-3-6-19-9-10/h3-9H,2H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyLWSNTJLASHNSGG-UHFFFAOYSA-N
XLogP1.54
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate (CID 4136220) is ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate is CCOC(=O)C(NC(=O)c1cccnc1)(Nc1ncccn1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate?
The InChIKey is LWSNTJLASHNSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3/c1-2-26-12(25)14(15(16,17)18,23-13-20-7-4-8-21-13)22-11(24)10-5-3-6-19-9-10/h3-9H,2H2,1H3,(H,22,24)(H,20,21,23).
What are the key properties of ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate has a molecular weight of 369.30 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 4136220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).