ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate

C17H17F3N4O3 — CID 657879

IUPACethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(NCc1ccccn1)(NC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C17H17F3N4O3/c1-2-27-15(26)16(17(18,19)20,23-11-13-7-3-4-9-22-13)24-14(25)12-6-5-8-21-10-12/h3-10,23H,2,11H2,1H3,(H,24,25)
InChIKeyBBAGGPCZQYWUKC-UHFFFAOYSA-N
MW382.34 g/mol
LogP1.82
Rot. Bonds7

About ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate

ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate (PubChem CID 657879) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate
PubChem CID657879
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Nameethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(NCc1ccccn1)(NC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C17H17F3N4O3/c1-2-27-15(26)16(17(18,19)20,23-11-13-7-3-4-9-22-13)24-14(25)12-6-5-8-21-10-12/h3-10,23H,2,11H2,1H3,(H,24,25)
InChIKeyBBAGGPCZQYWUKC-UHFFFAOYSA-N
XLogP1.82
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(pyridin-2-ylmethylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate (CID 657879) is ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate is CCOC(=O)C(NCc1ccccn1)(NC(=O)c1cccnc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate?
The InChIKey is BBAGGPCZQYWUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-2-27-15(26)16(17(18,19)20,23-11-13-7-3-4-9-22-13)24-14(25)12-6-5-8-21-10-12/h3-10,23H,2,11H2,1H3,(H,24,25).
What are the key properties of ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate has a molecular weight of 382.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(pyridine-3-carbonylamino)-2-(pyridin-2-ylmethylamino)propanoate is sourced from PubChem (CID 657879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).