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

C24H29N5O3S — CID 163457245

About 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]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)ethylsulfanyl]pyrazol-3-yl]butanoic acid (PubChem CID 163457245) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 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)ethylsulfanyl]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)ethylsulfanyl]pyrazol-3-yl]butanoic acid
• PubChem CID: 163457245
• Molecular Formula: C24H29N5O3S
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.20
• IUPAC Name: 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid
• SMILES: COc1ccc(C(CC(=O)O)Cc2cc(SCCc3ccc4c(n3)NCCC4)n(C)n2)cn1
• InChI: InChI=1S/C24H29N5O3S/c1-29-22(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(32-2)26-15-17/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H,25,27)(H,30,31)
• InChIKey: BLNIFURHPNSPOG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)ethylsulfanyl]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)ethylsulfanyl]pyrazol-3-yl]butanoic acid (CID 163457245) is 3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]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)ethylsulfanyl]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)ethylsulfanyl]pyrazol-3-yl]butanoic acid is COc1ccc(C(CC(=O)O)Cc2cc(SCCc3ccc4c(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)ethylsulfanyl]pyrazol-3-yl]butanoic acid?

The InChIKey is BLNIFURHPNSPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-29-22(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(32-2)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)ethylsulfanyl]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)ethylsulfanyl]pyrazol-3-yl]butanoic acid has a molecular weight of 467.60 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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)ethylsulfanyl]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 163457245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).