ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate

C16H16F3N3O4 — CID 29093375

IUPACethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1ncccc1C)C(F)(F)F
InChIInChI=1S/C16H16F3N3O4/c1-3-25-14(24)15(16(17,18)19,21-12-10(2)6-4-8-20-12)22-13(23)11-7-5-9-26-11/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyTUWWHEHFGAQBBN-HNNXBMFYSA-N
MW371.32 g/mol
LogP2.65
Rot. Bonds6

About ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate

ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate (PubChem CID 29093375) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
PubChem CID29093375
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1ncccc1C)C(F)(F)F
InChIInChI=1S/C16H16F3N3O4/c1-3-25-14(24)15(16(17,18)19,21-12-10(2)6-4-8-20-12)22-13(23)11-7-5-9-26-11/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyTUWWHEHFGAQBBN-HNNXBMFYSA-N
XLogP2.65
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.65
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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Related Compounds

ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 7125083
ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
CID 2817935
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
CID 3580849
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
methyl 2-[[3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3644439
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 3708601
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 5146392
N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-carboxamide
CID 21204899
[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
CID 7035232
N-[2-[[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 43035097
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate (CID 29093375) is ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate is CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1ncccc1C)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is TUWWHEHFGAQBBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-3-25-14(24)15(16(17,18)19,21-12-10(2)6-4-8-20-12)22-13(23)11-7-5-9-26-11/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate?
ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 371.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 29093375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).