2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole

C28H25FN8O — CID 25204353

IUPAC2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole
SMILESCCn1cc(C2(c3nnc(C)o3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C28H25FN8O/c1-3-37-15-18(13-31-37)28(27-36-35-16(2)38-27)25-21(20-6-4-5-7-22(20)32-25)12-23(34-28)26-30-14-24(33-26)17-8-10-19(29)11-9-17/h4-11,13-15,23,32,34H,3,12H2,1-2H3,(H,30,33)/t23-,28?/m1/s1
InChIKeyODCXJGJOEPJPND-YFIOFSHDSA-N
MW508.56 g/mol
LogP4.78
Rot. Bonds5

About 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole

2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 25204353) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID25204353
Molecular FormulaC28H25FN8O
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC Name2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole
SMILESCCn1cc(C2(c3nnc(C)o3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C28H25FN8O/c1-3-37-15-18(13-31-37)28(27-36-35-16(2)38-27)25-21(20-6-4-5-7-22(20)32-25)12-23(34-28)26-30-14-24(33-26)17-8-10-19(29)11-9-17/h4-11,13-15,23,32,34H,3,12H2,1-2H3,(H,30,33)/t23-,28?/m1/s1
InChIKeyODCXJGJOEPJPND-YFIOFSHDSA-N
XLogP4.78
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole (CID 25204353) is 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole is CCn1cc(C2(c3nnc(C)o3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is ODCXJGJOEPJPND-YFIOFSHDSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-3-37-15-18(13-31-37)28(27-36-35-16(2)38-27)25-21(20-6-4-5-7-22(20)32-25)12-23(34-28)26-30-14-24(33-26)17-8-10-19(29)11-9-17/h4-11,13-15,23,32,34H,3,12H2,1-2H3,(H,30,33)/t23-,28?/m1/s1.
What are the key properties of 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole?
2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 508.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 25204353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).