5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one

C17H12ClF4N5O2S — CID 169023496

IUPAC5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCn3c(S(=O)c4ccc(F)cc4C(F)(F)F)cnc3C2)c1Cl
InChIInChI=1S/C17H12ClF4N5O2S/c18-15-11(6-24-25-16(15)28)26-3-4-27-13(8-26)23-7-14(27)30(29)12-2-1-9(19)5-10(12)17(20,21)22/h1-2,5-7H,3-4,8H2,(H,25,28)
InChIKeyMQWVLEIPGFTRRE-UHFFFAOYSA-N
MW461.83 g/mol
LogP2.96
Rot. Bonds3

About 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one

5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one (PubChem CID 169023496) has the molecular formula C17H12ClF4N5O2S and a molecular weight of 461.83 g/mol. Its IUPAC name is 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
PubChem CID169023496
Molecular FormulaC17H12ClF4N5O2S
Molecular Weight461.83 g/mol
Exact Mass461.03
IUPAC Name5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCn3c(S(=O)c4ccc(F)cc4C(F)(F)F)cnc3C2)c1Cl
InChIInChI=1S/C17H12ClF4N5O2S/c18-15-11(6-24-25-16(15)28)26-3-4-27-13(8-26)23-7-14(27)30(29)12-2-1-9(19)5-10(12)17(20,21)22/h1-2,5-7H,3-4,8H2,(H,25,28)
InChIKeyMQWVLEIPGFTRRE-UHFFFAOYSA-N
XLogP2.96
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.83
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one (CID 169023496) is 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCn3c(S(=O)c4ccc(F)cc4C(F)(F)F)cnc3C2)c1Cl.
What is the InChIKey of 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The InChIKey is MQWVLEIPGFTRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N5O2S/c18-15-11(6-24-25-16(15)28)26-3-4-27-13(8-26)23-7-14(27)30(29)12-2-1-9(19)5-10(12)17(20,21)22/h1-2,5-7H,3-4,8H2,(H,25,28).
What are the key properties of 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one has a molecular weight of 461.83 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 169023496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).