3-[(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]-5-methyl-1,2,4-oxadiazole

C26H22FN9O — CID 122179457

IUPAC3-[(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]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C26H22FN9O/c1-14-31-25(35-37-14)26(15-10-30-36(2)13-15)23-18(17-5-3-4-6-19(17)32-23)9-21(34-26)24-29-12-22(33-24)20-8-7-16(27)11-28-20/h3-8,10-13,21,32,34H,9H2,1-2H3,(H,29,33)/t21-,26-/m1/s1
InChIKeyMQOWSXSGMALBJL-QFQXNSOFSA-N
MW495.52 g/mol
LogP3.70
Rot. Bonds4

About 3-[(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]-5-methyl-1,2,4-oxadiazole

3-[(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]-5-methyl-1,2,4-oxadiazole (PubChem CID 122179457) has the molecular formula C26H22FN9O and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-[(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]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(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]-5-methyl-1,2,4-oxadiazole
PubChem CID122179457
Molecular FormulaC26H22FN9O
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Name3-[(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]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C26H22FN9O/c1-14-31-25(35-37-14)26(15-10-30-36(2)13-15)23-18(17-5-3-4-6-19(17)32-23)9-21(34-26)24-29-12-22(33-24)20-8-7-16(27)11-28-20/h3-8,10-13,21,32,34H,9H2,1-2H3,(H,29,33)/t21-,26-/m1/s1
InChIKeyMQOWSXSGMALBJL-QFQXNSOFSA-N
XLogP3.70
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(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]-5-methyl-1,2,4-oxadiazole (CID 122179457) is 3-[(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]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(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]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(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]-5-methyl-1,2,4-oxadiazole is Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)no1.
What is the InChIKey of 3-[(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]-5-methyl-1,2,4-oxadiazole?
The InChIKey is MQOWSXSGMALBJL-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H22FN9O/c1-14-31-25(35-37-14)26(15-10-30-36(2)13-15)23-18(17-5-3-4-6-19(17)32-23)9-21(34-26)24-29-12-22(33-24)20-8-7-16(27)11-28-20/h3-8,10-13,21,32,34H,9H2,1-2H3,(H,29,33)/t21-,26-/m1/s1.
What are the key properties of 3-[(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]-5-methyl-1,2,4-oxadiazole?
3-[(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]-5-methyl-1,2,4-oxadiazole has a molecular weight of 495.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 122179457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).