3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C25H26FN5O3 — CID 146250337

About 3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 146250337) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• PubChem CID: 146250337
• Molecular Formula: C25H26FN5O3
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.20
• IUPAC Name: 3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• SMILES: Cn1nc(CC(CC(=O)O)c2ccc(C#N)c(F)c2)cc1OCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C25H26FN5O3/c1-31-23(34-10-8-20-7-6-16-3-2-9-28-25(16)29-20)14-21(30-31)11-19(13-24(32)33)17-4-5-18(15-27)22(26)12-17/h4-7,12,14,19H,2-3,8-11,13H2,1H3,(H,28,29)(H,32,33)
• InChIKey: NPSPKCYIODQULW-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 146250337) is 3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

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

The canonical SMILES for 3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is Cn1nc(CC(CC(=O)O)c2ccc(C#N)c(F)c2)cc1OCCc1ccc2c(n1)NCCC2.

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

The InChIKey is NPSPKCYIODQULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-31-23(34-10-8-20-7-6-16-3-2-9-28-25(16)29-20)14-21(30-31)11-19(13-24(32)33)17-4-5-18(15-27)22(26)12-17/h4-7,12,14,19H,2-3,8-11,13H2,1H3,(H,28,29)(H,32,33).

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

3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 463.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyano-3-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 146250337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).