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

C28H24F4N4O — CID 155318466

IUPAC5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)c(-c3ccc(CCC(F)(F)F)nc3)c3cc4[nH]ncc4cc32)cc1
InChIInChI=1S/C28H24F4N4O/c29-20-2-5-22(6-3-20)36-25-13-19-16-34-35-24(19)14-23(25)26(27(36)17-8-11-37-12-9-17)18-1-4-21(33-15-18)7-10-28(30,31)32/h1-6,13-17H,7-12H2,(H,34,35)
InChIKeyIAVDVAAVKIVHLQ-UHFFFAOYSA-N
MW508.52 g/mol
LogP7.10
Rot. Bonds5

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

5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole (PubChem CID 155318466) has the molecular formula C28H24F4N4O and a molecular weight of 508.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole
PubChem CID155318466
Molecular FormulaC28H24F4N4O
Molecular Weight508.52 g/mol
Exact Mass508.19
IUPAC Name5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)c(-c3ccc(CCC(F)(F)F)nc3)c3cc4[nH]ncc4cc32)cc1
InChIInChI=1S/C28H24F4N4O/c29-20-2-5-22(6-3-20)36-25-13-19-16-34-35-24(19)14-23(25)26(27(36)17-8-11-37-12-9-17)18-1-4-21(33-15-18)7-10-28(30,31)32/h1-6,13-17H,7-12H2,(H,34,35)
InChIKeyIAVDVAAVKIVHLQ-UHFFFAOYSA-N
XLogP7.10
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole (CID 155318466) is 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole is Fc1ccc(-n2c(C3CCOCC3)c(-c3ccc(CCC(F)(F)F)nc3)c3cc4[nH]ncc4cc32)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole?
The InChIKey is IAVDVAAVKIVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O/c29-20-2-5-22(6-3-20)36-25-13-19-16-34-35-24(19)14-23(25)26(27(36)17-8-11-37-12-9-17)18-1-4-21(33-15-18)7-10-28(30,31)32/h1-6,13-17H,7-12H2,(H,34,35).
What are the key properties of 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole?
5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole has a molecular weight of 508.52 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 155318466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).