1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol

C19H22F2N6O — CID 133497151

IUPAC1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C19H22F2N6O/c1-25(16-8-7-15-22-23-18(17(20)21)27(15)24-16)12-19(28)9-10-26(13-19)11-14-5-3-2-4-6-14/h2-8,17,28H,9-13H2,1H3
InChIKeyDEKWOFGLWRDXPW-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.14
Rot. Bonds6

About 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol

1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol (PubChem CID 133497151) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol
PubChem CID133497151
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol
SMILESCN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C19H22F2N6O/c1-25(16-8-7-15-22-23-18(17(20)21)27(15)24-16)12-19(28)9-10-26(13-19)11-14-5-3-2-4-6-14/h2-8,17,28H,9-13H2,1H3
InChIKeyDEKWOFGLWRDXPW-UHFFFAOYSA-N
XLogP2.14
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol 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

1-benzyl-3-[[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497154
6-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloropyridine-2-carbonitrile
CID 133497042
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
CID 138038007
1-benzyl-3-[[(4,5-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497177
1-benzyl-3-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497002
(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 124620280
1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile
CID 133496991
1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
CID 133497066
1-benzyl-3-[[methyl-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497001
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 133497000

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol (CID 133497151) is 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol is CN(CC1(O)CCN(Cc2ccccc2)C1)c1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is DEKWOFGLWRDXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-25(16-8-7-15-22-23-18(17(20)21)27(15)24-16)12-19(28)9-10-26(13-19)11-14-5-3-2-4-6-14/h2-8,17,28H,9-13H2,1H3.
What are the key properties of 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol?
1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 388.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 133497151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).