3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine

C19H15F2N7O2S — CID 146401617

IUPAC3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine
SMILESN#Cc1cnc2ccc(-c3c(-c4ccccc4CNS(=O)O)ncn3CC(F)F)nn12
InChIInChI=1S/C19H15F2N7O2S/c20-16(21)10-27-11-24-18(14-4-2-1-3-12(14)8-25-31(29)30)19(27)15-5-6-17-23-9-13(7-22)28(17)26-15/h1-6,9,11,16,25H,8,10H2,(H,29,30)
InChIKeyIQQWEDURRZDLKU-UHFFFAOYSA-N
MW443.44 g/mol
LogP2.62
Rot. Bonds7

About 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine

3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine (PubChem CID 146401617) has the molecular formula C19H15F2N7O2S and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine
PubChem CID146401617
Molecular FormulaC19H15F2N7O2S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine
SMILESN#Cc1cnc2ccc(-c3c(-c4ccccc4CNS(=O)O)ncn3CC(F)F)nn12
InChIInChI=1S/C19H15F2N7O2S/c20-16(21)10-27-11-24-18(14-4-2-1-3-12(14)8-25-31(29)30)19(27)15-5-6-17-23-9-13(7-22)28(17)26-15/h1-6,9,11,16,25H,8,10H2,(H,29,30)
InChIKeyIQQWEDURRZDLKU-UHFFFAOYSA-N
XLogP2.62
TPSA121.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine (CID 146401617) is 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine is N#Cc1cnc2ccc(-c3c(-c4ccccc4CNS(=O)O)ncn3CC(F)F)nn12.
What is the InChIKey of 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine?
The InChIKey is IQQWEDURRZDLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N7O2S/c20-16(21)10-27-11-24-18(14-4-2-1-3-12(14)8-25-31(29)30)19(27)15-5-6-17-23-9-13(7-22)28(17)26-15/h1-6,9,11,16,25H,8,10H2,(H,29,30).
What are the key properties of 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine?
3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine has a molecular weight of 443.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 146401617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).