3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid

C25H28F3N5O4 — CID 10098148

IUPAC3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
SMILESCOc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(CC(F)(F)F)n2)cn1
InChIInChI=1S/C25H28F3N5O4/c1-36-21-7-5-17(14-30-21)18(12-23(34)35)11-20-13-22(33(32-20)15-25(26,27)28)37-10-8-19-6-4-16-3-2-9-29-24(16)31-19/h4-7,13-14,18H,2-3,8-12,15H2,1H3,(H,29,31)(H,34,35)
InChIKeyRPQLVXBUUROXOB-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.02
Rot. Bonds11

About 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid

3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid (PubChem CID 10098148) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
PubChem CID10098148
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
SMILESCOc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(CC(F)(F)F)n2)cn1
InChIInChI=1S/C25H28F3N5O4/c1-36-21-7-5-17(14-30-21)18(12-23(34)35)11-20-13-22(33(32-20)15-25(26,27)28)37-10-8-19-6-4-16-3-2-9-29-24(16)31-19/h4-7,13-14,18H,2-3,8-12,15H2,1H3,(H,29,31)(H,34,35)
InChIKeyRPQLVXBUUROXOB-UHFFFAOYSA-N
XLogP4.02
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid (CID 10098148) is 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid is COc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(CC(F)(F)F)n2)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The InChIKey is RPQLVXBUUROXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c1-36-21-7-5-17(14-30-21)18(12-23(34)35)11-20-13-22(33(32-20)15-25(26,27)28)37-10-8-19-6-4-16-3-2-9-29-24(16)31-19/h4-7,13-14,18H,2-3,8-12,15H2,1H3,(H,29,31)(H,34,35).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid has a molecular weight of 519.52 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10098148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).