ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one

C32H28F6N4O3 — CID 158390058

IUPACethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one
SMILESCCOC(=O)CCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1N.O=C1CCc2nc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C17H17F3N2O2.C15H11F3N2O/c1-2-24-16(23)10-9-15-13(21)7-8-14(22-15)11-3-5-12(6-4-11)17(18,19)20;16-15(17,18)10-3-1-9(2-4-10)11-5-6-13-12(19-11)7-8-14(21)20-13/h3-8H,2,9-10,21H2,1H3;1-6H,7-8H2,(H,20,21)
InChIKeyGWVQHIORQGAVQV-UHFFFAOYSA-N
MW630.59 g/mol
LogP7.50
Rot. Bonds6

About ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one

ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one (PubChem CID 158390058) has the molecular formula C32H28F6N4O3 and a molecular weight of 630.59 g/mol. Its IUPAC name is ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Nameethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one
PubChem CID158390058
Molecular FormulaC32H28F6N4O3
Molecular Weight630.59 g/mol
Exact Mass630.21
IUPAC Nameethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one
SMILESCCOC(=O)CCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1N.O=C1CCc2nc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C17H17F3N2O2.C15H11F3N2O/c1-2-24-16(23)10-9-15-13(21)7-8-14(22-15)11-3-5-12(6-4-11)17(18,19)20;16-15(17,18)10-3-1-9(2-4-10)11-5-6-13-12(19-11)7-8-14(21)20-13/h3-8H,2,9-10,21H2,1H3;1-6H,7-8H2,(H,20,21)
InChIKeyGWVQHIORQGAVQV-UHFFFAOYSA-N
XLogP7.50
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.59
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one?
The IUPAC name of ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one (CID 158390058) is ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one?
The canonical SMILES for ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one is CCOC(=O)CCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1N.O=C1CCc2nc(-c3ccc(C(F)(F)F)cc3)ccc2N1.
What is the InChIKey of ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one?
The InChIKey is GWVQHIORQGAVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2.C15H11F3N2O/c1-2-24-16(23)10-9-15-13(21)7-8-14(22-15)11-3-5-12(6-4-11)17(18,19)20;16-15(17,18)10-3-1-9(2-4-10)11-5-6-13-12(19-11)7-8-14(21)20-13/h3-8H,2,9-10,21H2,1H3;1-6H,7-8H2,(H,20,21).
What are the key properties of ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one?
ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one has a molecular weight of 630.59 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 158390058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).