5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole

C25H21F2N5S — CID 25204214

IUPAC5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole
SMILESCc1ncc(C2NC(C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(F)ccc32)s1
InChIInChI=1S/C25H21F2N5S/c1-13-28-12-21(33-13)23-22-18(17-8-7-16(27)9-19(17)30-22)10-25(2,32-23)24-29-11-20(31-24)14-3-5-15(26)6-4-14/h3-9,11-12,23,30,32H,10H2,1-2H3,(H,29,31)
InChIKeyFLIKDZAUTRHERJ-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.75
Rot. Bonds3

About 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole

5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole (PubChem CID 25204214) has the molecular formula C25H21F2N5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole
PubChem CID25204214
Molecular FormulaC25H21F2N5S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole
SMILESCc1ncc(C2NC(C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(F)ccc32)s1
InChIInChI=1S/C25H21F2N5S/c1-13-28-12-21(33-13)23-22-18(17-8-7-16(27)9-19(17)30-22)10-25(2,32-23)24-29-11-20(31-24)14-3-5-15(26)6-4-14/h3-9,11-12,23,30,32H,10H2,1-2H3,(H,29,31)
InChIKeyFLIKDZAUTRHERJ-UHFFFAOYSA-N
XLogP5.75
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole (CID 25204214) is 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole is Cc1ncc(C2NC(C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(F)ccc32)s1.
What is the InChIKey of 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole?
The InChIKey is FLIKDZAUTRHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5S/c1-13-28-12-21(33-13)23-22-18(17-8-7-16(27)9-19(17)30-22)10-25(2,32-23)24-29-11-20(31-24)14-3-5-15(26)6-4-14/h3-9,11-12,23,30,32H,10H2,1-2H3,(H,29,31).
What are the key properties of 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole?
5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole has a molecular weight of 461.54 g/mol, XLogP of 5.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 25204214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).