2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one

C28H27FN4O3 — CID 90166980

IUPAC2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1nn(C)cc1-c1ccc(CN2Cc3ccnc(Oc4cc(C(C)(C)O)ccc4F)c3C2=O)cc1
InChIInChI=1S/C28H27FN4O3/c1-17-22(16-32(4)31-17)19-7-5-18(6-8-19)14-33-15-20-11-12-30-26(25(20)27(33)34)36-24-13-21(28(2,3)35)9-10-23(24)29/h5-13,16,35H,14-15H2,1-4H3
InChIKeyJUFSDCRAACODQA-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.11
Rot. Bonds6

About 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 90166980) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID90166980
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1nn(C)cc1-c1ccc(CN2Cc3ccnc(Oc4cc(C(C)(C)O)ccc4F)c3C2=O)cc1
InChIInChI=1S/C28H27FN4O3/c1-17-22(16-32(4)31-17)19-7-5-18(6-8-19)14-33-15-20-11-12-30-26(25(20)27(33)34)36-24-13-21(28(2,3)35)9-10-23(24)29/h5-13,16,35H,14-15H2,1-4H3
InChIKeyJUFSDCRAACODQA-UHFFFAOYSA-N
XLogP5.11
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 90166980) is 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1nn(C)cc1-c1ccc(CN2Cc3ccnc(Oc4cc(C(C)(C)O)ccc4F)c3C2=O)cc1.
What is the InChIKey of 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is JUFSDCRAACODQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-17-22(16-32(4)31-17)19-7-5-18(6-8-19)14-33-15-20-11-12-30-26(25(20)27(33)34)36-24-13-21(28(2,3)35)9-10-23(24)29/h5-13,16,35H,14-15H2,1-4H3.
What are the key properties of 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 486.55 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[2-fluoro-5-(2-hydroxypropan-2-yl)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 90166980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).