2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol

C26H20F3N3O2 — CID 155317913

IUPAC2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
SMILESOc1c(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F
InChIInChI=1S/C26H20F3N3O2/c27-17-1-3-18(4-2-17)32-23-11-16-13-30-31-22(16)12-19(23)24(25(32)14-5-7-34-8-6-14)15-9-20(28)26(33)21(29)10-15/h1-4,9-14,33H,5-8H2,(H,30,31)
InChIKeyUGXUFQCSRMHJAP-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.19
Rot. Bonds3

About 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol

2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol (PubChem CID 155317913) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
PubChem CID155317913
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
SMILESOc1c(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F
InChIInChI=1S/C26H20F3N3O2/c27-17-1-3-18(4-2-17)32-23-11-16-13-30-31-22(16)12-19(23)24(25(32)14-5-7-34-8-6-14)15-9-20(28)26(33)21(29)10-15/h1-4,9-14,33H,5-8H2,(H,30,31)
InChIKeyUGXUFQCSRMHJAP-UHFFFAOYSA-N
XLogP6.19
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The IUPAC name of 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol (CID 155317913) is 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The canonical SMILES for 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol is Oc1c(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F.
What is the InChIKey of 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The InChIKey is UGXUFQCSRMHJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c27-17-1-3-18(4-2-17)32-23-11-16-13-30-31-22(16)12-19(23)24(25(32)14-5-7-34-8-6-14)15-9-20(28)26(33)21(29)10-15/h1-4,9-14,33H,5-8H2,(H,30,31).
What are the key properties of 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol has a molecular weight of 463.46 g/mol, XLogP of 6.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol is sourced from PubChem (CID 155317913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).