2-ethoxy-5-[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]-1,3,4-oxadiazole

C28H26FN9O2 — CID 70863479

IUPAC2-ethoxy-5-[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]-1,3,4-oxadiazole
SMILESCCOc1nnc(C2(c3cnn(CC)c3)NC(c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)o1
InChIInChI=1S/C28H26FN9O2/c1-3-38-15-16(12-32-38)28(26-36-37-27(40-26)39-4-2)24-19(18-7-5-6-8-20(18)33-24)11-22(35-28)25-31-14-23(34-25)21-10-9-17(29)13-30-21/h5-10,12-15,22,33,35H,3-4,11H2,1-2H3,(H,31,34)
InChIKeyYXSNGENDVKUVQU-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.27
Rot. Bonds7

About 2-ethoxy-5-[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]-1,3,4-oxadiazole

2-ethoxy-5-[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]-1,3,4-oxadiazole (PubChem CID 70863479) has the molecular formula C28H26FN9O2 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-ethoxy-5-[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]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-ethoxy-5-[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]-1,3,4-oxadiazole
PubChem CID70863479
Molecular FormulaC28H26FN9O2
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name2-ethoxy-5-[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]-1,3,4-oxadiazole
SMILESCCOc1nnc(C2(c3cnn(CC)c3)NC(c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)o1
InChIInChI=1S/C28H26FN9O2/c1-3-38-15-16(12-32-38)28(26-36-37-27(40-26)39-4-2)24-19(18-7-5-6-8-20(18)33-24)11-22(35-28)25-31-14-23(34-25)21-10-9-17(29)13-30-21/h5-10,12-15,22,33,35H,3-4,11H2,1-2H3,(H,31,34)
InChIKeyYXSNGENDVKUVQU-UHFFFAOYSA-N
XLogP4.27
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-ethoxy-5-[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]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[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]-1,3,4-oxadiazole?
The IUPAC name of 2-ethoxy-5-[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]-1,3,4-oxadiazole (CID 70863479) is 2-ethoxy-5-[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]-1,3,4-oxadiazole.
What is the SMILES notation for 2-ethoxy-5-[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]-1,3,4-oxadiazole?
The canonical SMILES for 2-ethoxy-5-[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]-1,3,4-oxadiazole is CCOc1nnc(C2(c3cnn(CC)c3)NC(c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)o1.
What is the InChIKey of 2-ethoxy-5-[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]-1,3,4-oxadiazole?
The InChIKey is YXSNGENDVKUVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O2/c1-3-38-15-16(12-32-38)28(26-36-37-27(40-26)39-4-2)24-19(18-7-5-6-8-20(18)33-24)11-22(35-28)25-31-14-23(34-25)21-10-9-17(29)13-30-21/h5-10,12-15,22,33,35H,3-4,11H2,1-2H3,(H,31,34).
What are the key properties of 2-ethoxy-5-[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]-1,3,4-oxadiazole?
2-ethoxy-5-[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]-1,3,4-oxadiazole has a molecular weight of 539.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[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]-1,3,4-oxadiazole is sourced from PubChem (CID 70863479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).