3-ethyl-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]-1,3,4-oxadiazol-2-one

C28H26FN9O2 — CID 122179478

IUPAC3-ethyl-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]-1,3,4-oxadiazol-2-one
SMILESCCn1cc([C@@]2(c3nn(CC)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C28H26FN9O2/c1-3-37-15-16(12-32-37)28(26-36-38(4-2)27(39)40-26)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)/t22-,28-/m1/s1
InChIKeyQQLVWLYBRMDMSR-SKCUWOTOSA-N
MW539.58 g/mol
LogP3.66
Rot. Bonds6

About 3-ethyl-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]-1,3,4-oxadiazol-2-one

3-ethyl-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]-1,3,4-oxadiazol-2-one (PubChem CID 122179478) has the molecular formula C28H26FN9O2 and a molecular weight of 539.58 g/mol. Its IUPAC name is 3-ethyl-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]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-ethyl-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]-1,3,4-oxadiazol-2-one
PubChem CID122179478
Molecular FormulaC28H26FN9O2
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name3-ethyl-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]-1,3,4-oxadiazol-2-one
SMILESCCn1cc([C@@]2(c3nn(CC)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C28H26FN9O2/c1-3-37-15-16(12-32-37)28(26-36-38(4-2)27(39)40-26)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)/t22-,28-/m1/s1
InChIKeyQQLVWLYBRMDMSR-SKCUWOTOSA-N
XLogP3.66
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-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]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-ethyl-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]-1,3,4-oxadiazol-2-one (CID 122179478) is 3-ethyl-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]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-ethyl-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]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-ethyl-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]-1,3,4-oxadiazol-2-one is CCn1cc([C@@]2(c3nn(CC)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of 3-ethyl-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]-1,3,4-oxadiazol-2-one?
The InChIKey is QQLVWLYBRMDMSR-SKCUWOTOSA-N. The full InChI is InChI=1S/C28H26FN9O2/c1-3-37-15-16(12-32-37)28(26-36-38(4-2)27(39)40-26)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)/t22-,28-/m1/s1.
What are the key properties of 3-ethyl-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]-1,3,4-oxadiazol-2-one?
3-ethyl-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]-1,3,4-oxadiazol-2-one has a molecular weight of 539.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-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]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122179478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).