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

C25H27FN4O2 — CID 146522789

IUPAC3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESCC(C)c1c(CCC(=O)N2CCC(O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O2/c1-15(2)25-20(7-8-24(32)29-10-9-19(31)14-29)21-12-22-16(13-27-28-22)11-23(21)30(25)18-5-3-17(26)4-6-18/h3-6,11-13,15,19,31H,7-10,14H2,1-2H3,(H,27,28)
InChIKeyZFGVOIHTUQJXQZ-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.30
Rot. Bonds5

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

3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 146522789) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
PubChem CID146522789
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESCC(C)c1c(CCC(=O)N2CCC(O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O2/c1-15(2)25-20(7-8-24(32)29-10-9-19(31)14-29)21-12-22-16(13-27-28-22)11-23(21)30(25)18-5-3-17(26)4-6-18/h3-6,11-13,15,19,31H,7-10,14H2,1-2H3,(H,27,28)
InChIKeyZFGVOIHTUQJXQZ-UHFFFAOYSA-N
XLogP4.30
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (CID 146522789) is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is CC(C)c1c(CCC(=O)N2CCC(O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is ZFGVOIHTUQJXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-15(2)25-20(7-8-24(32)29-10-9-19(31)14-29)21-12-22-16(13-27-28-22)11-23(21)30(25)18-5-3-17(26)4-6-18/h3-6,11-13,15,19,31H,7-10,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 434.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 146522789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).