3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C25H26N6O4 — CID 134498239

IUPAC3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCOc1ncc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1
InChIInChI=1S/C25H26N6O4/c1-34-25-27-13-18(14-28-25)22(12-23(32)33)31-21-7-6-20(11-17(21)15-29-31)35-10-8-19-5-4-16-3-2-9-26-24(16)30-19/h4-7,11,13-15,22H,2-3,8-10,12H2,1H3,(H,26,30)(H,32,33)
InChIKeyXHOBSUQTPZREPF-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.27
Rot. Bonds9

About 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498239) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498239
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCOc1ncc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1
InChIInChI=1S/C25H26N6O4/c1-34-25-27-13-18(14-28-25)22(12-23(32)33)31-21-7-6-20(11-17(21)15-29-31)35-10-8-19-5-4-16-3-2-9-26-24(16)30-19/h4-7,11,13-15,22H,2-3,8-10,12H2,1H3,(H,26,30)(H,32,33)
InChIKeyXHOBSUQTPZREPF-UHFFFAOYSA-N
XLogP3.27
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498239) is 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is COc1ncc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is XHOBSUQTPZREPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-34-25-27-13-18(14-28-25)22(12-23(32)33)31-21-7-6-20(11-17(21)15-29-31)35-10-8-19-5-4-16-3-2-9-26-24(16)30-19/h4-7,11,13-15,22H,2-3,8-10,12H2,1H3,(H,26,30)(H,32,33).
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 474.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134498239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).