6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

C20H14F5N5O2S — CID 121290914

IUPAC6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2cc(F)cc(F)c2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C20H14F5N5O2S/c1-3-33(31,32)15-6-11(10-4-12(21)7-13(22)5-10)9-26-17(15)19-27-14-8-16(20(23,24)25)28-29-18(14)30(19)2/h4-9H,3H2,1-2H3
InChIKeyHLRDZVYVGXHRDW-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.18
Rot. Bonds4

About 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 121290914) has the molecular formula C20H14F5N5O2S and a molecular weight of 483.42 g/mol. Its IUPAC name is 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID121290914
Molecular FormulaC20H14F5N5O2S
Molecular Weight483.42 g/mol
Exact Mass483.08
IUPAC Name6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2cc(F)cc(F)c2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C20H14F5N5O2S/c1-3-33(31,32)15-6-11(10-4-12(21)7-13(22)5-10)9-26-17(15)19-27-14-8-16(20(23,24)25)28-29-18(14)30(19)2/h4-9H,3H2,1-2H3
InChIKeyHLRDZVYVGXHRDW-UHFFFAOYSA-N
XLogP4.18
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 121290914) is 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(-c2cc(F)cc(F)c2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is HLRDZVYVGXHRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N5O2S/c1-3-33(31,32)15-6-11(10-4-12(21)7-13(22)5-10)9-26-17(15)19-27-14-8-16(20(23,24)25)28-29-18(14)30(19)2/h4-9H,3H2,1-2H3.
What are the key properties of 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 483.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 121290914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).