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

C26H26FN5O4 — CID 134498269

IUPAC3-(5-fluoro-6-methoxy-3-pyridinyl)-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)cc1F
InChIInChI=1S/C26H26FN5O4/c1-35-26-21(27)12-18(14-29-26)23(13-24(33)34)32-22-7-6-20(11-17(22)15-30-32)36-10-8-19-5-4-16-3-2-9-28-25(16)31-19/h4-7,11-12,14-15,23H,2-3,8-10,13H2,1H3,(H,28,31)(H,33,34)
InChIKeyBOPQEKRXULXHKQ-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.02
Rot. Bonds9

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

3-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498269) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 3-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498269
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name3-(5-fluoro-6-methoxy-3-pyridinyl)-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)cc1F
InChIInChI=1S/C26H26FN5O4/c1-35-26-21(27)12-18(14-29-26)23(13-24(33)34)32-22-7-6-20(11-17(22)15-30-32)36-10-8-19-5-4-16-3-2-9-28-25(16)31-19/h4-7,11-12,14-15,23H,2-3,8-10,13H2,1H3,(H,28,31)(H,33,34)
InChIKeyBOPQEKRXULXHKQ-UHFFFAOYSA-N
XLogP4.02
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
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-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498269) is 3-(5-fluoro-6-methoxy-3-pyridinyl)-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-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-(5-fluoro-6-methoxy-3-pyridinyl)-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)cc1F.
What is the InChIKey of 3-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is BOPQEKRXULXHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-35-26-21(27)12-18(14-29-26)23(13-24(33)34)32-22-7-6-20(11-17(22)15-30-32)36-10-8-19-5-4-16-3-2-9-28-25(16)31-19/h4-7,11-12,14-15,23H,2-3,8-10,13H2,1H3,(H,28,31)(H,33,34).
What are the key properties of 3-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
3-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 491.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134498269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).