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

C25H21FN4O2 — CID 155318059

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc[nH]1
InChIInChI=1S/C25H21FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17-14-28-29-21(17)13-20(22)24(16-5-8-27-23(31)12-16)25(30)15-6-9-32-10-7-15/h1-5,8,11-15H,6-7,9-10H2,(H,27,31)(H,28,29)
InChIKeyRQMBBFZQJWTAEF-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.90
Rot. Bonds3

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

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one (PubChem CID 155318059) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
PubChem CID155318059
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc[nH]1
InChIInChI=1S/C25H21FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17-14-28-29-21(17)13-20(22)24(16-5-8-27-23(31)12-16)25(30)15-6-9-32-10-7-15/h1-5,8,11-15H,6-7,9-10H2,(H,27,31)(H,28,29)
InChIKeyRQMBBFZQJWTAEF-UHFFFAOYSA-N
XLogP4.90
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one (CID 155318059) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one is O=c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc[nH]1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one?
The InChIKey is RQMBBFZQJWTAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17-14-28-29-21(17)13-20(22)24(16-5-8-27-23(31)12-16)25(30)15-6-9-32-10-7-15/h1-5,8,11-15H,6-7,9-10H2,(H,27,31)(H,28,29).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one?
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one has a molecular weight of 428.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one is sourced from PubChem (CID 155318059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).