4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine

C16H12F3N3S — CID 135152508

IUPAC4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine
SMILESCC1(C)N=C(c2cnn3c(F)ccc3c2)c2sccc2C1(F)F
InChIInChI=1S/C16H12F3N3S/c1-15(2)16(18,19)11-5-6-23-14(11)13(21-15)9-7-10-3-4-12(17)22(10)20-8-9/h3-8H,1-2H3
InChIKeyNPUHKFVJAVFEBJ-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.26
Rot. Bonds1

About 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine

4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine (PubChem CID 135152508) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine.

Molecular Properties

Compound Name4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine
PubChem CID135152508
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine
SMILESCC1(C)N=C(c2cnn3c(F)ccc3c2)c2sccc2C1(F)F
InChIInChI=1S/C16H12F3N3S/c1-15(2)16(18,19)11-5-6-23-14(11)13(21-15)9-7-10-3-4-12(17)22(10)20-8-9/h3-8H,1-2H3
InChIKeyNPUHKFVJAVFEBJ-UHFFFAOYSA-N
XLogP4.26
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine?
The IUPAC name of 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine (CID 135152508) is 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine.
What is the SMILES notation for 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine?
The canonical SMILES for 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine is CC1(C)N=C(c2cnn3c(F)ccc3c2)c2sccc2C1(F)F.
What is the InChIKey of 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine?
The InChIKey is NPUHKFVJAVFEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c1-15(2)16(18,19)11-5-6-23-14(11)13(21-15)9-7-10-3-4-12(17)22(10)20-8-9/h3-8H,1-2H3.
What are the key properties of 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine?
4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine has a molecular weight of 335.35 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-7-(7-fluoropyrrolo[1,2-b]pyridazin-3-yl)-5,5-dimethylthieno[2,3-c]pyridine is sourced from PubChem (CID 135152508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).