3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C25H25F3N4O3 — CID 155541264

IUPAC3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O3/c26-25(27,28)18-6-3-16(4-7-18)21(14-23(33)34)32-22-10-9-20(15-30-22)35-13-11-19-8-5-17-2-1-12-29-24(17)31-19/h3-10,15,21H,1-2,11-14H2,(H,29,31)(H,30,32)(H,33,34)
InChIKeyFZYPHLOQWLUOKM-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.10
Rot. Bonds9

About 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 155541264) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID155541264
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O3/c26-25(27,28)18-6-3-16(4-7-18)21(14-23(33)34)32-22-10-9-20(15-30-22)35-13-11-19-8-5-17-2-1-12-29-24(17)31-19/h3-10,15,21H,1-2,11-14H2,(H,29,31)(H,30,32)(H,33,34)
InChIKeyFZYPHLOQWLUOKM-UHFFFAOYSA-N
XLogP5.10
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 155541264) is 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is FZYPHLOQWLUOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c26-25(27,28)18-6-3-16(4-7-18)21(14-23(33)34)32-22-10-9-20(15-30-22)35-13-11-19-8-5-17-2-1-12-29-24(17)31-19/h3-10,15,21H,1-2,11-14H2,(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 486.49 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 155541264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).