2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile

C16H13F3N6O2S — CID 138631191

IUPAC2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile
SMILESCCS(=O)(=O)c1ccc(CC#N)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C16H13F3N6O2S/c1-3-28(26,27)11-5-4-9(6-7-20)21-13(11)15-22-10-8-12(16(17,18)19)23-24-14(10)25(15)2/h4-5,8H,3,6H2,1-2H3
InChIKeyGFAFUAHZHBBBKP-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.30
Rot. Bonds4

About 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile

2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile (PubChem CID 138631191) has the molecular formula C16H13F3N6O2S and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile
PubChem CID138631191
Molecular FormulaC16H13F3N6O2S
Molecular Weight410.38 g/mol
Exact Mass410.08
IUPAC Name2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile
SMILESCCS(=O)(=O)c1ccc(CC#N)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C16H13F3N6O2S/c1-3-28(26,27)11-5-4-9(6-7-20)21-13(11)15-22-10-8-12(16(17,18)19)23-24-14(10)25(15)2/h4-5,8H,3,6H2,1-2H3
InChIKeyGFAFUAHZHBBBKP-UHFFFAOYSA-N
XLogP2.30
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 170041348
lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride
CID 175822614
2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile
CID 135289901
4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
CID 154691003
6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 122646951
cyclopropyl-[[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]imino]-methyl-oxo-λ6-sulfane
CID 146208627
N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-3,3,3-trifluoro-N-methylpropanamide
CID 155577375
5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid
CID 146440946
[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 168736520
6-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 167506554
2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 129140360

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile (CID 138631191) is 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile is CCS(=O)(=O)c1ccc(CC#N)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile?
The InChIKey is GFAFUAHZHBBBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2S/c1-3-28(26,27)11-5-4-9(6-7-20)21-13(11)15-22-10-8-12(16(17,18)19)23-24-14(10)25(15)2/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile?
2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile has a molecular weight of 410.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile is sourced from PubChem (CID 138631191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).