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

C26H22FN9O2 — CID 122179467

IUPAC5-[(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]-3H-1,3,4-oxadiazol-2-one
SMILESCCn1cc([C@@]2(c3n[nH]c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C26H22FN9O2/c1-2-36-13-14(10-30-36)26(24-34-35-25(37)38-24)22-17(16-5-3-4-6-18(16)31-22)9-20(33-26)23-29-12-21(32-23)19-8-7-15(27)11-28-19/h3-8,10-13,20,31,33H,2,9H2,1H3,(H,29,32)(H,35,37)/t20-,26-/m1/s1
InChIKeyNOMVWBJBDAKMBD-FQRUVTKNSA-N
MW511.52 g/mol
LogP3.16
Rot. Bonds5

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

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]-3H-1,3,4-oxadiazol-2-one (PubChem CID 122179467) has the molecular formula C26H22FN9O2 and a molecular weight of 511.52 g/mol. Its IUPAC name is 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]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(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]-3H-1,3,4-oxadiazol-2-one
PubChem CID122179467
Molecular FormulaC26H22FN9O2
Molecular Weight511.52 g/mol
Exact Mass511.19
IUPAC Name5-[(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]-3H-1,3,4-oxadiazol-2-one
SMILESCCn1cc([C@@]2(c3n[nH]c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C26H22FN9O2/c1-2-36-13-14(10-30-36)26(24-34-35-25(37)38-24)22-17(16-5-3-4-6-18(16)31-22)9-20(33-26)23-29-12-21(32-23)19-8-7-15(27)11-28-19/h3-8,10-13,20,31,33H,2,9H2,1H3,(H,29,32)(H,35,37)/t20-,26-/m1/s1
InChIKeyNOMVWBJBDAKMBD-FQRUVTKNSA-N
XLogP3.16
TPSA146.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 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]-3H-1,3,4-oxadiazol-2-one (CID 122179467) is 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]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 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]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 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]-3H-1,3,4-oxadiazol-2-one is CCn1cc([C@@]2(c3n[nH]c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of 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]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is NOMVWBJBDAKMBD-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H22FN9O2/c1-2-36-13-14(10-30-36)26(24-34-35-25(37)38-24)22-17(16-5-3-4-6-18(16)31-22)9-20(33-26)23-29-12-21(32-23)19-8-7-15(27)11-28-19/h3-8,10-13,20,31,33H,2,9H2,1H3,(H,29,32)(H,35,37)/t20-,26-/m1/s1.
What are the key properties of 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]-3H-1,3,4-oxadiazol-2-one?
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]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 511.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122179467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).