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

C21H15F6N5O3S — CID 130352653

IUPAC6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C21H15F6N5O3S/c1-3-36(33,34)15-8-12(11-4-6-13(7-5-11)35-21(25,26)27)10-28-17(15)19-29-14-9-16(20(22,23)24)30-31-18(14)32(19)2/h4-10H,3H2,1-2H3
InChIKeyNRQFQSZLJBMACH-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.80
Rot. Bonds5

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

6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 130352653) has the molecular formula C21H15F6N5O3S and a molecular weight of 531.44 g/mol. Its IUPAC name is 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID130352653
Molecular FormulaC21H15F6N5O3S
Molecular Weight531.44 g/mol
Exact Mass531.08
IUPAC Name6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C21H15F6N5O3S/c1-3-36(33,34)15-8-12(11-4-6-13(7-5-11)35-21(25,26)27)10-28-17(15)19-29-14-9-16(20(22,23)24)30-31-18(14)32(19)2/h4-10H,3H2,1-2H3
InChIKeyNRQFQSZLJBMACH-UHFFFAOYSA-N
XLogP4.80
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 130352653) is 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is NRQFQSZLJBMACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N5O3S/c1-3-36(33,34)15-8-12(11-4-6-13(7-5-11)35-21(25,26)27)10-28-17(15)19-29-14-9-16(20(22,23)24)30-31-18(14)32(19)2/h4-10H,3H2,1-2H3.
What are the key properties of 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 531.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 130352653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).