6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

C22H18F5N5O3S — CID 121290950

IUPAC6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(C)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C22H18F5N5O3S/c1-4-36(33,34)16-9-13(12-5-7-14(8-6-12)35-21(2,23)24)11-28-18(16)20-29-15-10-17(22(25,26)27)30-31-19(15)32(20)3/h5-11H,4H2,1-3H3
InChIKeyIGIYZJFOZIZQBY-UHFFFAOYSA-N
MW527.48 g/mol
LogP4.90
Rot. Bonds6

About 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 121290950) has the molecular formula C22H18F5N5O3S and a molecular weight of 527.48 g/mol. Its IUPAC name is 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID121290950
Molecular FormulaC22H18F5N5O3S
Molecular Weight527.48 g/mol
Exact Mass527.11
IUPAC Name6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(C)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C22H18F5N5O3S/c1-4-36(33,34)16-9-13(12-5-7-14(8-6-12)35-21(2,23)24)11-28-18(16)20-29-15-10-17(22(25,26)27)30-31-19(15)32(20)3/h5-11H,4H2,1-3H3
InChIKeyIGIYZJFOZIZQBY-UHFFFAOYSA-N
XLogP4.90
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 121290950) is 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(-c2ccc(OC(C)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is IGIYZJFOZIZQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5O3S/c1-4-36(33,34)16-9-13(12-5-7-14(8-6-12)35-21(2,23)24)11-28-18(16)20-29-15-10-17(22(25,26)27)30-31-19(15)32(20)3/h5-11H,4H2,1-3H3.
What are the key properties of 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 527.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(1,1-difluoroethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 121290950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).