methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate

C15H14F3N3O4 — CID 3708601

IUPACmethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1ccco1)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c1-9-5-3-7-11(19-9)20-14(13(23)24-2,15(16,17)18)21-12(22)10-6-4-8-25-10/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPZFIOFQRZIZHOI-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.26
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate

methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate (PubChem CID 3708601) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
PubChem CID3708601
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Namemethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1ccco1)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c1-9-5-3-7-11(19-9)20-14(13(23)24-2,15(16,17)18)21-12(22)10-6-4-8-25-10/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPZFIOFQRZIZHOI-UHFFFAOYSA-N
XLogP2.26
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.26
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

methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
CID 3580849
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate
CID 3751835
N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-carboxamide
CID 21204899
ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 29093375
ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
CID 2817935
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
N-[bis(6-methyl-2-pyridinyl)methylideneamino]furan-2-carboxamide
CID 162738457
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
(furan-2-carbonylamino) 2,2,2-trifluoroacetate
CID 141040971
N-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]propanamide
CID 658503
N-[3-[(R)-(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93479812

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate (CID 3708601) is methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate is COC(=O)C(NC(=O)c1ccco1)(Nc1cccc(C)n1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is PZFIOFQRZIZHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-9-5-3-7-11(19-9)20-14(13(23)24-2,15(16,17)18)21-12(22)10-6-4-8-25-10/h3-8H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate?
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 357.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 3708601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).