4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile

C25H18FN5O2 — CID 90166999

IUPAC4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4ccnc(Oc5cc(C#N)ccc5F)c4C3=O)cc2)cn1
InChIInChI=1S/C25H18FN5O2/c1-30-14-20(12-29-30)18-5-2-16(3-6-18)13-31-15-19-8-9-28-24(23(19)25(31)32)33-22-10-17(11-27)4-7-21(22)26/h2-10,12,14H,13,15H2,1H3
InChIKeyIPINIAZXZWPMEN-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.44
Rot. Bonds5

About 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile

4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile (PubChem CID 90166999) has the molecular formula C25H18FN5O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
PubChem CID90166999
Molecular FormulaC25H18FN5O2
Molecular Weight439.45 g/mol
Exact Mass439.14
IUPAC Name4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4ccnc(Oc5cc(C#N)ccc5F)c4C3=O)cc2)cn1
InChIInChI=1S/C25H18FN5O2/c1-30-14-20(12-29-30)18-5-2-16(3-6-18)13-31-15-19-8-9-28-24(23(19)25(31)32)33-22-10-17(11-27)4-7-21(22)26/h2-10,12,14H,13,15H2,1H3
InChIKeyIPINIAZXZWPMEN-UHFFFAOYSA-N
XLogP4.44
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile?
The IUPAC name of 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile (CID 90166999) is 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile is Cn1cc(-c2ccc(CN3Cc4ccnc(Oc5cc(C#N)ccc5F)c4C3=O)cc2)cn1.
What is the InChIKey of 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile?
The InChIKey is IPINIAZXZWPMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O2/c1-30-14-20(12-29-30)18-5-2-16(3-6-18)13-31-15-19-8-9-28-24(23(19)25(31)32)33-22-10-17(11-27)4-7-21(22)26/h2-10,12,14H,13,15H2,1H3.
What are the key properties of 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile?
4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile has a molecular weight of 439.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 90166999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).