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

C26H28N6O4 — CID 134498246

IUPAC(3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCCOc1ncc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1
InChIInChI=1S/C26H28N6O4/c1-2-35-26-28-14-19(15-29-26)23(13-24(33)34)32-22-8-7-21(12-18(22)16-30-32)36-11-9-20-6-5-17-4-3-10-27-25(17)31-20/h5-8,12,14-16,23H,2-4,9-11,13H2,1H3,(H,27,31)(H,33,34)/t23-/m0/s1
InChIKeyRPMSIYXXTCLZRK-QHCPKHFHSA-N
MW488.55 g/mol
LogP3.66
Rot. Bonds10

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

(3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498246) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is (3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498246
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name(3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCCOc1ncc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1
InChIInChI=1S/C26H28N6O4/c1-2-35-26-28-14-19(15-29-26)23(13-24(33)34)32-22-8-7-21(12-18(22)16-30-32)36-11-9-20-6-5-17-4-3-10-27-25(17)31-20/h5-8,12,14-16,23H,2-4,9-11,13H2,1H3,(H,27,31)(H,33,34)/t23-/m0/s1
InChIKeyRPMSIYXXTCLZRK-QHCPKHFHSA-N
XLogP3.66
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-ethoxypyrimidin-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 (3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498246) is (3S)-3-(2-ethoxypyrimidin-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 (3S)-3-(2-ethoxypyrimidin-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 (3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is CCOc1ncc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1.
What is the InChIKey of (3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is RPMSIYXXTCLZRK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-2-35-26-28-14-19(15-29-26)23(13-24(33)34)32-22-8-7-21(12-18(22)16-30-32)36-11-9-20-6-5-17-4-3-10-27-25(17)31-20/h5-8,12,14-16,23H,2-4,9-11,13H2,1H3,(H,27,31)(H,33,34)/t23-/m0/s1.
What are the key properties of (3S)-3-(2-ethoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
(3S)-3-(2-ethoxypyrimidin-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 488.55 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-ethoxypyrimidin-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 134498246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).