3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid

C24H29N5O5S — CID 59981035

About 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid

3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid (PubChem CID 59981035) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid
• PubChem CID: 59981035
• Molecular Formula: C24H29N5O5S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.19
• IUPAC Name: 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid
• SMILES: COc1ccc(C(CC(=O)O)Cc2cc(S(=O)(=O)CCc3ccc4c(n3)NCCC4)n(C)n2)cn1
• InChI: InChI=1S/C24H29N5O5S/c1-29-22(35(32,33)11-9-19-7-5-16-4-3-10-25-24(16)27-19)14-20(28-29)12-18(13-23(30)31)17-6-8-21(34-2)26-15-17/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H,25,27)(H,30,31)
• InChIKey: XESOIXBOZAUJMB-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 136.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid?

The IUPAC name of 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid (CID 59981035) is 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid.

What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid?

The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid is COc1ccc(C(CC(=O)O)Cc2cc(S(=O)(=O)CCc3ccc4c(n3)NCCC4)n(C)n2)cn1.

What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid?

The InChIKey is XESOIXBOZAUJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-29-22(35(32,33)11-9-19-7-5-16-4-3-10-25-24(16)27-19)14-20(28-29)12-18(13-23(30)31)17-6-8-21(34-2)26-15-17/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H,25,27)(H,30,31).

What are the key properties of 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid?

3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid has a molecular weight of 499.59 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 59981035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).