3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C15H21F2N5 — CID 125420503

IUPAC3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)C[C@]1(C)CCCN1c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C15H21F2N5/c1-10(2)9-15(3)7-4-8-21(15)12-6-5-11-18-19-14(13(16)17)22(11)20-12/h5-6,10,13H,4,7-9H2,1-3H3/t15-/m0/s1
InChIKeyGNNSXFNSOMXFPY-HNNXBMFYSA-N
MW309.36 g/mol
LogP3.47
Rot. Bonds4

About 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 125420503) has the molecular formula C15H21F2N5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID125420503
Molecular FormulaC15H21F2N5
Molecular Weight309.36 g/mol
Exact Mass309.18
IUPAC Name3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)C[C@]1(C)CCCN1c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C15H21F2N5/c1-10(2)9-15(3)7-4-8-21(15)12-6-5-11-18-19-14(13(16)17)22(11)20-12/h5-6,10,13H,4,7-9H2,1-3H3/t15-/m0/s1
InChIKeyGNNSXFNSOMXFPY-HNNXBMFYSA-N
XLogP3.47
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-6-(3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365897
3-(difluoromethyl)-6-(3,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365890
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
3-(difluoromethyl)-6-[2-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133429069
3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133465360
3-(difluoromethyl)-6-(2,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133428251
3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149757
3-(difluoromethyl)-N-(3-methylbutyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133365986
1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one
CID 133427836
4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-(5-methylfuran-2-yl)morpholine
CID 133429124
6-(4-ethylpiperazin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 39036075
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propan-1-ol
CID 133428218

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 125420503) is 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)C[C@]1(C)CCCN1c1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GNNSXFNSOMXFPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21F2N5/c1-10(2)9-15(3)7-4-8-21(15)12-6-5-11-18-19-14(13(16)17)22(11)20-12/h5-6,10,13H,4,7-9H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 309.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[(2S)-2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 125420503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).