3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C15H15F2N5S — CID 99849473

IUPAC3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H]1C[C@@H](c2ccsc2)CN1c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C15H15F2N5S/c1-9-6-11(10-4-5-23-8-10)7-21(9)13-3-2-12-18-19-15(14(16)17)22(12)20-13/h2-5,8-9,11,14H,6-7H2,1H3/t9-,11-/m1/s1
InChIKeyDNARQESKKUBNBW-MWLCHTKSSA-N
MW335.38 g/mol
LogP3.51
Rot. Bonds3

About 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 99849473) has the molecular formula C15H15F2N5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID99849473
Molecular FormulaC15H15F2N5S
Molecular Weight335.38 g/mol
Exact Mass335.10
IUPAC Name3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H]1C[C@@H](c2ccsc2)CN1c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C15H15F2N5S/c1-9-6-11(10-4-5-23-8-10)7-21(9)13-3-2-12-18-19-15(14(16)17)22(12)20-13/h2-5,8-9,11,14H,6-7H2,1H3/t9-,11-/m1/s1
InChIKeyDNARQESKKUBNBW-MWLCHTKSSA-N
XLogP3.51
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethyl)-6-(2,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133428251
3-(difluoromethyl)-6-(3,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365890
3-(difluoromethyl)-6-(3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365897
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133429719
3-(difluoromethyl)-6-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133429089
6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 94032440
4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-(5-methylfuran-2-yl)morpholine
CID 133429124
4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 133430043
6-(2,3-dimethylpyrrolidin-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133492501
3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133465360
2-cyclopropyl-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole
CID 133428472
2-ethyl-5-[[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 124799322

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 99849473) is 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is C[C@@H]1C[C@@H](c2ccsc2)CN1c1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DNARQESKKUBNBW-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H15F2N5S/c1-9-6-11(10-4-5-23-8-10)7-21(9)13-3-2-12-18-19-15(14(16)17)22(12)20-13/h2-5,8-9,11,14H,6-7H2,1H3/t9-,11-/m1/s1.
What are the key properties of 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 335.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 99849473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).