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

C23H21F2N3O — CID 13009420

IUPAC3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine
SMILESCC(C)Oc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)nn1
InChIInChI=1S/C23H21F2N3O/c1-14(2)29-22-13-12-20(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
InChIKeyFLUVLXXUOVILJL-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.53
Rot. Bonds5

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

3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine (PubChem CID 13009420) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine.

Molecular Properties

Compound Name3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine
PubChem CID13009420
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine
SMILESCC(C)Oc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)nn1
InChIInChI=1S/C23H21F2N3O/c1-14(2)29-22-13-12-20(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
InChIKeyFLUVLXXUOVILJL-UHFFFAOYSA-N
XLogP5.53
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-yloxypyridazine?
The IUPAC name of 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine (CID 13009420) is 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine.
What is the SMILES notation for 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine?
The canonical SMILES for 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine is CC(C)Oc1ccc(-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-yloxypyridazine?
The InChIKey is FLUVLXXUOVILJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O/c1-14(2)29-22-13-12-20(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-yloxypyridazine?
3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine has a molecular weight of 393.44 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-yloxypyridazine is sourced from PubChem (CID 13009420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).