7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

C27H23F2N3O2 — CID 155318004

IUPAC7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1F
InChIInChI=1S/C27H23F2N3O2/c1-33-25-13-17(2-7-22(25)29)26-21-14-23-18(15-30-31-23)12-24(21)32(20-5-3-19(28)4-6-20)27(26)16-8-10-34-11-9-16/h2-7,12-16H,8-11H2,1H3,(H,30,31)
InChIKeyBFDOKCDQWFUFCN-UHFFFAOYSA-N
MW459.50 g/mol
LogP6.35
Rot. Bonds4

About 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (PubChem CID 155318004) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
PubChem CID155318004
Molecular FormulaC27H23F2N3O2
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCOc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1F
InChIInChI=1S/C27H23F2N3O2/c1-33-25-13-17(2-7-22(25)29)26-21-14-23-18(15-30-31-23)12-24(21)32(20-5-3-19(28)4-6-20)27(26)16-8-10-34-11-9-16/h2-7,12-16H,8-11H2,1H3,(H,30,31)
InChIKeyBFDOKCDQWFUFCN-UHFFFAOYSA-N
XLogP6.35
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (CID 155318004) is 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is COc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1F.
What is the InChIKey of 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The InChIKey is BFDOKCDQWFUFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c1-33-25-13-17(2-7-22(25)29)26-21-14-23-18(15-30-31-23)12-24(21)32(20-5-3-19(28)4-6-20)27(26)16-8-10-34-11-9-16/h2-7,12-16H,8-11H2,1H3,(H,30,31).
What are the key properties of 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole has a molecular weight of 459.50 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 155318004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).