4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C22H13F4N5O2 — CID 73335118

IUPAC4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NCc2c1ccnc2-c1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2cccnc2)n1
InChIInChI=1S/C22H13F4N5O2/c23-13-6-12(7-15(8-13)33-22(24,25)26)19-9-18(30-31(19)14-2-1-4-27-10-14)20-17-11-29-21(32)16(17)3-5-28-20/h1-10H,11H2,(H,29,32)
InChIKeyHTSXXZMENMUHQU-UHFFFAOYSA-N
MW455.37 g/mol
LogP4.28
Rot. Bonds4

About 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 73335118) has the molecular formula C22H13F4N5O2 and a molecular weight of 455.37 g/mol. Its IUPAC name is 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
PubChem CID73335118
Molecular FormulaC22H13F4N5O2
Molecular Weight455.37 g/mol
Exact Mass455.10
IUPAC Name4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NCc2c1ccnc2-c1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2cccnc2)n1
InChIInChI=1S/C22H13F4N5O2/c23-13-6-12(7-15(8-13)33-22(24,25)26)19-9-18(30-31(19)14-2-1-4-27-10-14)20-17-11-29-21(32)16(17)3-5-28-20/h1-10H,11H2,(H,29,32)
InChIKeyHTSXXZMENMUHQU-UHFFFAOYSA-N
XLogP4.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 73335118) is 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is O=C1NCc2c1ccnc2-c1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2cccnc2)n1.
What is the InChIKey of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is HTSXXZMENMUHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N5O2/c23-13-6-12(7-15(8-13)33-22(24,25)26)19-9-18(30-31(19)14-2-1-4-27-10-14)20-17-11-29-21(32)16(17)3-5-28-20/h1-10H,11H2,(H,29,32).
What are the key properties of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 455.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 73335118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).