3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine

C23H21F2N3O2S — CID 58804193

IUPAC3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine
SMILESCC(C)S(=O)(=O)c1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)nn1
InChIInChI=1S/C23H21F2N3O2S/c1-14(2)31(29,30)22-13-12-20(27-28-22)16-8-6-15(7-9-16)19-10-11-21(26-19)23-17(24)4-3-5-18(23)25/h3-9,12-14,19H,10-11H2,1-2H3
InChIKeyIRFOVIWKWXRXKX-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.93
Rot. Bonds5

About 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine

3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine (PubChem CID 58804193) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine.

Molecular Properties

Compound Name3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine
PubChem CID58804193
Molecular FormulaC23H21F2N3O2S
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine
SMILESCC(C)S(=O)(=O)c1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)nn1
InChIInChI=1S/C23H21F2N3O2S/c1-14(2)31(29,30)22-13-12-20(27-28-22)16-8-6-15(7-9-16)19-10-11-21(26-19)23-17(24)4-3-5-18(23)25/h3-9,12-14,19H,10-11H2,1-2H3
InChIKeyIRFOVIWKWXRXKX-UHFFFAOYSA-N
XLogP4.93
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine?
The IUPAC name of 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine (CID 58804193) is 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine.
What is the SMILES notation for 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine?
The canonical SMILES for 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine is CC(C)S(=O)(=O)c1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)nn1.
What is the InChIKey of 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine?
The InChIKey is IRFOVIWKWXRXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-14(2)31(29,30)22-13-12-20(27-28-22)16-8-6-15(7-9-16)19-10-11-21(26-19)23-17(24)4-3-5-18(23)25/h3-9,12-14,19H,10-11H2,1-2H3.
What are the key properties of 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine?
3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine has a molecular weight of 441.50 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-ylsulfonylpyridazine is sourced from PubChem (CID 58804193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).