2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid

C28H24FN9O4 — CID 122179482

About 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid

2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid (PubChem CID 122179482) has the molecular formula C28H24FN9O4 and a molecular weight of 569.56 g/mol. Its IUPAC name is 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid
• PubChem CID: 122179482
• Molecular Formula: C28H24FN9O4
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.19
• IUPAC Name: 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid
• SMILES: CCn1cc([C@@]2(c3nn(CC(=O)O)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
• InChI: InChI=1S/C28H24FN9O4/c1-2-37-13-15(10-32-37)28(26-36-38(14-23(39)40)27(41)42-26)24-18(17-5-3-4-6-19(17)33-24)9-21(35-28)25-31-12-22(34-25)20-8-7-16(29)11-30-20/h3-8,10-13,21,33,35H,2,9,14H2,1H3,(H,31,34)(H,39,40)/t21-,28-/m1/s1
• InChIKey: LKUFQCLASPKCNE-LYZGTLIUSA-N
• XLogP: 2.72
• TPSA: 172.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid?

The IUPAC name of 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid (CID 122179482) is 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid is CCn1cc([C@@]2(c3nn(CC(=O)O)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.

What is the InChIKey of 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid?

The InChIKey is LKUFQCLASPKCNE-LYZGTLIUSA-N. The full InChI is InChI=1S/C28H24FN9O4/c1-2-37-13-15(10-32-37)28(26-36-38(14-23(39)40)27(41)42-26)24-18(17-5-3-4-6-19(17)33-24)9-21(35-28)25-31-12-22(34-25)20-8-7-16(29)11-30-20/h3-8,10-13,21,33,35H,2,9,14H2,1H3,(H,31,34)(H,39,40)/t21-,28-/m1/s1.

What are the key properties of 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid?

2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid has a molecular weight of 569.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid is sourced from PubChem (CID 122179482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).