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

C22H16F5N3O — CID 13009419

IUPAC3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OCC(F)(F)F)nn3)cc2)CC1
InChIInChI=1S/C22H16F5N3O/c23-15-2-1-3-16(24)21(15)19-9-8-17(28-19)13-4-6-14(7-5-13)18-10-11-20(30-29-18)31-12-22(25,26)27/h1-7,10-11,17H,8-9,12H2
InChIKeyKAJNHSLJQSTENS-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.69
Rot. Bonds5

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

3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine (PubChem CID 13009419) has the molecular formula C22H16F5N3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine.

Molecular Properties

Compound Name3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine
PubChem CID13009419
Molecular FormulaC22H16F5N3O
Molecular Weight433.38 g/mol
Exact Mass433.12
IUPAC Name3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OCC(F)(F)F)nn3)cc2)CC1
InChIInChI=1S/C22H16F5N3O/c23-15-2-1-3-16(24)21(15)19-9-8-17(28-19)13-4-6-14(7-5-13)18-10-11-20(30-29-18)31-12-22(25,26)27/h1-7,10-11,17H,8-9,12H2
InChIKeyKAJNHSLJQSTENS-UHFFFAOYSA-N
XLogP5.69
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.69
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-(2,2,2-trifluoroethoxy)pyridazine?
The IUPAC name of 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine (CID 13009419) is 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine.
What is the SMILES notation for 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine?
The canonical SMILES for 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OCC(F)(F)F)nn3)cc2)CC1.
What is the InChIKey of 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine?
The InChIKey is KAJNHSLJQSTENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O/c23-15-2-1-3-16(24)21(15)19-9-8-17(28-19)13-4-6-14(7-5-13)18-10-11-20(30-29-18)31-12-22(25,26)27/h1-7,10-11,17H,8-9,12H2.
What are the key properties of 3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine?
3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine has a molecular weight of 433.38 g/mol, XLogP of 5.69, 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-(2,2,2-trifluoroethoxy)pyridazine is sourced from PubChem (CID 13009419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).