2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole

C27H24FN9OS — CID 122179469

About 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole

2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 122179469) has the molecular formula C27H24FN9OS and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole
• PubChem CID: 122179469
• Molecular Formula: C27H24FN9OS
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole
• SMILES: CCn1cc([C@@]2(c3nnc(SC)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
• InChI: InChI=1S/C27H24FN9OS/c1-3-37-14-15(11-31-37)27(25-35-36-26(38-25)39-2)23-18(17-6-4-5-7-19(17)32-23)10-21(34-27)24-30-13-22(33-24)20-9-8-16(28)12-29-20/h4-9,11-14,21,32,34H,3,10H2,1-2H3,(H,30,33)/t21-,27-/m1/s1
• InChIKey: MJIKQFPIOPDZIZ-JIPXPUAJSA-N
• XLogP: 4.59
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole?

The IUPAC name of 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole (CID 122179469) is 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole is CCn1cc([C@@]2(c3nnc(SC)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.

What is the InChIKey of 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole?

The InChIKey is MJIKQFPIOPDZIZ-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H24FN9OS/c1-3-37-14-15(11-31-37)27(25-35-36-26(38-25)39-2)23-18(17-6-4-5-7-19(17)32-23)10-21(34-27)24-30-13-22(33-24)20-9-8-16(28)12-29-20/h4-9,11-14,21,32,34H,3,10H2,1-2H3,(H,30,33)/t21-,27-/m1/s1.

What are the key properties of 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole?

2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 541.62 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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]-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 122179469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).