3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole

C37H34F2N4O2 — CID 171053766

IUPAC3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nccn3Cc3ccccc3)nn(C3CCCCO3)c2c1F
InChIInChI=1S/C37H34F2N4O2/c1-2-27-21-32(45-24-26-13-7-4-8-14-26)31(38)22-30(27)28-16-17-29-35(37-40-18-19-42(37)23-25-11-5-3-6-12-25)41-43(36(29)34(28)39)33-15-9-10-20-44-33/h3-8,11-14,16-19,21-22,33H,2,9-10,15,20,23-24H2,1H3
InChIKeyBFFUTYBMXLDECS-UHFFFAOYSA-N
MW604.70 g/mol
LogP8.73
Rot. Bonds9

About 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole

3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole (PubChem CID 171053766) has the molecular formula C37H34F2N4O2 and a molecular weight of 604.70 g/mol. Its IUPAC name is 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole
PubChem CID171053766
Molecular FormulaC37H34F2N4O2
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Name3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nccn3Cc3ccccc3)nn(C3CCCCO3)c2c1F
InChIInChI=1S/C37H34F2N4O2/c1-2-27-21-32(45-24-26-13-7-4-8-14-26)31(38)22-30(27)28-16-17-29-35(37-40-18-19-42(37)23-25-11-5-3-6-12-25)41-43(36(29)34(28)39)33-15-9-10-20-44-33/h3-8,11-14,16-19,21-22,33H,2,9-10,15,20,23-24H2,1H3
InChIKeyBFFUTYBMXLDECS-UHFFFAOYSA-N
XLogP8.73
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole?
The IUPAC name of 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole (CID 171053766) is 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole is CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nccn3Cc3ccccc3)nn(C3CCCCO3)c2c1F.
What is the InChIKey of 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole?
The InChIKey is BFFUTYBMXLDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N4O2/c1-2-27-21-32(45-24-26-13-7-4-8-14-26)31(38)22-30(27)28-16-17-29-35(37-40-18-19-42(37)23-25-11-5-3-6-12-25)41-43(36(29)34(28)39)33-15-9-10-20-44-33/h3-8,11-14,16-19,21-22,33H,2,9-10,15,20,23-24H2,1H3.
What are the key properties of 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole?
3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole has a molecular weight of 604.70 g/mol, XLogP of 8.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylimidazol-2-yl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-7-fluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 171053766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).