N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide

C16H17F3N6O3S — CID 142621017

IUPACN-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide
SMILESCCS(=O)(=O)c1cc(NC(C)=O)cnc1C1=NC2=CC(C(F)(F)F)=NNC2N1C
InChIInChI=1S/C16H17F3N6O3S/c1-4-29(27,28)11-5-9(21-8(2)26)7-20-13(11)15-22-10-6-12(16(17,18)19)23-24-14(10)25(15)3/h5-7,14,24H,4H2,1-3H3,(H,21,26)
InChIKeyLDPXWKWWDWNOAW-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.26
Rot. Bonds4

About N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide

N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide (PubChem CID 142621017) has the molecular formula C16H17F3N6O3S and a molecular weight of 430.41 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide
PubChem CID142621017
Molecular FormulaC16H17F3N6O3S
Molecular Weight430.41 g/mol
Exact Mass430.10
IUPAC NameN-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide
SMILESCCS(=O)(=O)c1cc(NC(C)=O)cnc1C1=NC2=CC(C(F)(F)F)=NNC2N1C
InChIInChI=1S/C16H17F3N6O3S/c1-4-29(27,28)11-5-9(21-8(2)26)7-20-13(11)15-22-10-6-12(16(17,18)19)23-24-14(10)25(15)3/h5-7,14,24H,4H2,1-3H3,(H,21,26)
InChIKeyLDPXWKWWDWNOAW-UHFFFAOYSA-N
XLogP1.26
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide?
The IUPAC name of N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide (CID 142621017) is N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide?
The canonical SMILES for N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide is CCS(=O)(=O)c1cc(NC(C)=O)cnc1C1=NC2=CC(C(F)(F)F)=NNC2N1C.
What is the InChIKey of N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide?
The InChIKey is LDPXWKWWDWNOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O3S/c1-4-29(27,28)11-5-9(21-8(2)26)7-20-13(11)15-22-10-6-12(16(17,18)19)23-24-14(10)25(15)3/h5-7,14,24H,4H2,1-3H3,(H,21,26).
What are the key properties of N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide?
N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide has a molecular weight of 430.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 142621017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).