3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C28H27N7O3 — CID 134498249

IUPAC3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cnn(-c2ccncc2)c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C28H27N7O3/c36-27(37)15-26(21-17-31-34(18-21)23-7-11-29-12-8-23)35-25-6-5-24(14-20(25)16-32-35)38-13-9-22-4-3-19-2-1-10-30-28(19)33-22/h3-8,11-12,14,16-18,26H,1-2,9-10,13,15H2,(H,30,33)(H,36,37)
InChIKeyNTRDSVUALLGMQR-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.06
Rot. Bonds9

About 3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498249) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498249
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cnn(-c2ccncc2)c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C28H27N7O3/c36-27(37)15-26(21-17-31-34(18-21)23-7-11-29-12-8-23)35-25-6-5-24(14-20(25)16-32-35)38-13-9-22-4-3-19-2-1-10-30-28(19)33-22/h3-8,11-12,14,16-18,26H,1-2,9-10,13,15H2,(H,30,33)(H,36,37)
InChIKeyNTRDSVUALLGMQR-UHFFFAOYSA-N
XLogP4.06
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-4-ylpyrazol-4-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-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498249) is 3-(1-pyridin-4-ylpyrazol-4-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-(1-pyridin-4-ylpyrazol-4-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-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is O=C(O)CC(c1cnn(-c2ccncc2)c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is NTRDSVUALLGMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c36-27(37)15-26(21-17-31-34(18-21)23-7-11-29-12-8-23)35-25-6-5-24(14-20(25)16-32-35)38-13-9-22-4-3-19-2-1-10-30-28(19)33-22/h3-8,11-12,14,16-18,26H,1-2,9-10,13,15H2,(H,30,33)(H,36,37).
What are the key properties of 3-(1-pyridin-4-ylpyrazol-4-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
3-(1-pyridin-4-ylpyrazol-4-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 509.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-4-ylpyrazol-4-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 134498249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).