(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid

C24H27FN4O3 — CID 134501412

About (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid (PubChem CID 134501412) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid
• PubChem CID: 134501412
• Molecular Formula: C24H27FN4O3
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.21
• IUPAC Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)c2cc(CCCc3ccc4c(n3)NCCC4)[nH]n2)cc1F
• InChI: InChI=1S/C24H27FN4O3/c1-32-22-10-8-16(12-20(22)25)19(14-23(30)31)21-13-18(28-29-21)6-2-5-17-9-7-15-4-3-11-26-24(15)27-17/h7-10,12-13,19H,2-6,11,14H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
• InChIKey: ZPSSHXXWTPHCDU-IBGZPJMESA-N
• XLogP: 4.09
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid?

The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid (CID 134501412) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid?

The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)c2cc(CCCc3ccc4c(n3)NCCC4)[nH]n2)cc1F.

What is the InChIKey of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid?

The InChIKey is ZPSSHXXWTPHCDU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-32-22-10-8-16(12-20(22)25)19(14-23(30)31)21-13-18(28-29-21)6-2-5-17-9-7-15-4-3-11-26-24(15)27-17/h7-10,12-13,19H,2-6,11,14H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1.

What are the key properties of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid?

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid has a molecular weight of 438.50 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 134501412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).