4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C25H18F2N4O2 — CID 118377222

IUPAC4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1cc(-c2ccc(CN3Cc4ccnc(Oc5cccc(F)c5F)c4C3=O)cc2)cnn1
InChIInChI=1S/C25H18F2N4O2/c1-15-11-19(12-29-30-15)17-7-5-16(6-8-17)13-31-14-18-9-10-28-24(22(18)25(31)32)33-21-4-2-3-20(26)23(21)27/h2-12H,13-14H2,1H3
InChIKeyWSDJEONFLQFQHO-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.07
Rot. Bonds5

About 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 118377222) has the molecular formula C25H18F2N4O2 and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID118377222
Molecular FormulaC25H18F2N4O2
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1cc(-c2ccc(CN3Cc4ccnc(Oc5cccc(F)c5F)c4C3=O)cc2)cnn1
InChIInChI=1S/C25H18F2N4O2/c1-15-11-19(12-29-30-15)17-7-5-16(6-8-17)13-31-14-18-9-10-28-24(22(18)25(31)32)33-21-4-2-3-20(26)23(21)27/h2-12H,13-14H2,1H3
InChIKeyWSDJEONFLQFQHO-UHFFFAOYSA-N
XLogP5.07
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 118377222) is 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1cc(-c2ccc(CN3Cc4ccnc(Oc5cccc(F)c5F)c4C3=O)cc2)cnn1.
What is the InChIKey of 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is WSDJEONFLQFQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O2/c1-15-11-19(12-29-30-15)17-7-5-16(6-8-17)13-31-14-18-9-10-28-24(22(18)25(31)32)33-21-4-2-3-20(26)23(21)27/h2-12H,13-14H2,1H3.
What are the key properties of 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 444.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 118377222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).