2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate

C26H30F3N3O7S — CID 166860335

IUPAC2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
InChIInChI=1S/C26H30F3N3O7S/c27-26(28,29)20-4-2-1-3-18(20)19-13-17-14-23(33)32(16-22(17)39-24(19)34)5-6-36-9-11-40-12-10-37-7-8-38-25(35)21(31)15-30/h1-4,13-14,16,21H,5-12,15,30-31H2
InChIKeyNPJQWGMBYSXZKF-UHFFFAOYSA-N
MW585.60 g/mol
LogP2.24
Rot. Bonds15

About 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate

2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate (PubChem CID 166860335) has the molecular formula C26H30F3N3O7S and a molecular weight of 585.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate
PubChem CID166860335
Molecular FormulaC26H30F3N3O7S
Molecular Weight585.60 g/mol
Exact Mass585.18
IUPAC Name2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
InChIInChI=1S/C26H30F3N3O7S/c27-26(28,29)20-4-2-1-3-18(20)19-13-17-14-23(33)32(16-22(17)39-24(19)34)5-6-36-9-11-40-12-10-37-7-8-38-25(35)21(31)15-30/h1-4,13-14,16,21H,5-12,15,30-31H2
InChIKeyNPJQWGMBYSXZKF-UHFFFAOYSA-N
XLogP2.24
TPSA149.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate?
The IUPAC name of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate (CID 166860335) is 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate.
What is the SMILES notation for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate?
The canonical SMILES for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate is NCC(N)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O.
What is the InChIKey of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate?
The InChIKey is NPJQWGMBYSXZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O7S/c27-26(28,29)20-4-2-1-3-18(20)19-13-17-14-23(33)32(16-22(17)39-24(19)34)5-6-36-9-11-40-12-10-37-7-8-38-25(35)21(31)15-30/h1-4,13-14,16,21H,5-12,15,30-31H2.
What are the key properties of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate?
2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate has a molecular weight of 585.60 g/mol, XLogP of 2.24, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2,3-diaminopropanoate is sourced from PubChem (CID 166860335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).