3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one

C27H24FN9O2 — CID 122179475

IUPAC3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
SMILESCCn1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIInChI=1S/C27H24FN9O2/c1-3-37-26(38)39-25(35-37)27(15-11-31-36(2)14-15)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
InChIKeyDXGQMNPLLZTHPD-JIPXPUAJSA-N
MW525.55 g/mol
LogP3.17
Rot. Bonds5

About 3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one

3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one (PubChem CID 122179475) has the molecular formula C27H24FN9O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is 3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-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)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
PubChem CID122179475
Molecular FormulaC27H24FN9O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
SMILESCCn1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIInChI=1S/C27H24FN9O2/c1-3-37-26(38)39-25(35-37)27(15-11-31-36(2)14-15)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
InChIKeyDXGQMNPLLZTHPD-JIPXPUAJSA-N
XLogP3.17
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.17
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)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-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)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one (CID 122179475) is 3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-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)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-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)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one is CCn1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)oc1=O.
What is the InChIKey of 3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one?
The InChIKey is DXGQMNPLLZTHPD-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H24FN9O2/c1-3-37-26(38)39-25(35-37)27(15-11-31-36(2)14-15)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 3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one?
3-ethyl-5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one has a molecular weight of 525.55 g/mol, XLogP of 3.17, 5 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)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122179475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).