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

C26H27N5O5S — CID 175555031

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

(3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 175555031) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• PubChem CID: 175555031
• Molecular Formula: C26H27N5O5S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.17
• IUPAC Name: (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• SMILES: CS(=O)(=O)c1cncc([C@@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)CCCN5)ccc32)c1
• InChI: InChI=1S/C26H27N5O5S/c1-37(34,35)21-12-18(14-27-16-21)25(13-26(32)33)31-24-7-5-20(11-17(24)15-29-31)36-10-8-19-4-6-22-23(30-19)3-2-9-28-22/h4-7,11-12,14-16,25,28H,2-3,8-10,13H2,1H3,(H,32,33)/t25-/m1/s1
• InChIKey: FQAJYTGWJIOBGT-RUZDIDTESA-N
• XLogP: 3.27
• TPSA: 136.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The IUPAC name of (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 175555031) is (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

What is the SMILES notation for (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The canonical SMILES for (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is CS(=O)(=O)c1cncc([C@@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)CCCN5)ccc32)c1.

What is the InChIKey of (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The InChIKey is FQAJYTGWJIOBGT-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-37(34,35)21-12-18(14-27-16-21)25(13-26(32)33)31-24-7-5-20(11-17(24)15-29-31)36-10-8-19-4-6-22-23(30-19)3-2-9-28-22/h4-7,11-12,14-16,25,28H,2-3,8-10,13H2,1H3,(H,32,33)/t25-/m1/s1.

What are the key properties of (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

(3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 521.60 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 (3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 175555031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).