2-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-oxadiazole

C27H24FN9O — CID 122179465

IUPAC2-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-oxadiazole
SMILESCCc1nnc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)o1
InChIInChI=1S/C27H24FN9O/c1-3-23-35-36-26(38-23)27(15-11-31-37(2)14-15)24-18(17-6-4-5-7-19(17)32-24)10-21(34-27)25-30-13-22(33-25)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
InChIKeyWCYNIUAYRJDPBU-JIPXPUAJSA-N
MW509.55 g/mol
LogP3.95
Rot. Bonds5

About 2-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-oxadiazole

2-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-oxadiazole (PubChem CID 122179465) has the molecular formula C27H24FN9O and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-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-oxadiazole.

Molecular Properties

Compound Name2-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-oxadiazole
PubChem CID122179465
Molecular FormulaC27H24FN9O
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name2-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-oxadiazole
SMILESCCc1nnc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)o1
InChIInChI=1S/C27H24FN9O/c1-3-23-35-36-26(38-23)27(15-11-31-37(2)14-15)24-18(17-6-4-5-7-19(17)32-24)10-21(34-27)25-30-13-22(33-25)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
InChIKeyWCYNIUAYRJDPBU-JIPXPUAJSA-N
XLogP3.95
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-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-oxadiazole?
The IUPAC name of 2-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-oxadiazole (CID 122179465) is 2-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-oxadiazole.
What is the SMILES notation for 2-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-oxadiazole?
The canonical SMILES for 2-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-oxadiazole is CCc1nnc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)o1.
What is the InChIKey of 2-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-oxadiazole?
The InChIKey is WCYNIUAYRJDPBU-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H24FN9O/c1-3-23-35-36-26(38-23)27(15-11-31-37(2)14-15)24-18(17-6-4-5-7-19(17)32-24)10-21(34-27)25-30-13-22(33-25)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 2-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-oxadiazole?
2-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-oxadiazole has a molecular weight of 509.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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-oxadiazole is sourced from PubChem (CID 122179465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).