3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

C26H21F2N9O — CID 58398334

IUPAC3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2ccc(F)cc32)no1
InChIInChI=1S/C26H21F2N9O/c1-13-30-25(36-38-13)26(15-11-29-37(2)12-15)22-19(18-9-17(28)7-8-20(18)31-22)10-21(33-26)24-32-23(34-35-24)14-3-5-16(27)6-4-14/h3-9,11-12,21,31,33H,10H2,1-2H3,(H,32,34,35)/t21-,26-/m1/s1
InChIKeyZAQJJJCVSVOIIK-QFQXNSOFSA-N
MW513.51 g/mol
LogP3.84
Rot. Bonds4

About 3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 58398334) has the molecular formula C26H21F2N9O and a molecular weight of 513.51 g/mol. Its IUPAC name is 3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID58398334
Molecular FormulaC26H21F2N9O
Molecular Weight513.51 g/mol
Exact Mass513.18
IUPAC Name3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2ccc(F)cc32)no1
InChIInChI=1S/C26H21F2N9O/c1-13-30-25(36-38-13)26(15-11-29-37(2)12-15)22-19(18-9-17(28)7-8-20(18)31-22)10-21(33-26)24-32-23(34-35-24)14-3-5-16(27)6-4-14/h3-9,11-12,21,31,33H,10H2,1-2H3,(H,32,34,35)/t21-,26-/m1/s1
InChIKeyZAQJJJCVSVOIIK-QFQXNSOFSA-N
XLogP3.84
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (CID 58398334) is 3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2ccc(F)cc32)no1.
What is the InChIKey of 3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 ZAQJJJCVSVOIIK-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H21F2N9O/c1-13-30-25(36-38-13)26(15-11-29-37(2)12-15)22-19(18-9-17(28)7-8-20(18)31-22)10-21(33-26)24-32-23(34-35-24)14-3-5-16(27)6-4-14/h3-9,11-12,21,31,33H,10H2,1-2H3,(H,32,34,35)/t21-,26-/m1/s1.
What are the key properties of 3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 513.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-6-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 58398334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).