N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C19H21F3N6O2 — CID 133356559

IUPACN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cc(OC)cc(N2CCC(N(C)c3ccc4nnc(C(F)(F)F)n4n3)C2)c1
InChIInChI=1S/C19H21F3N6O2/c1-26(17-5-4-16-23-24-18(19(20,21)22)28(16)25-17)12-6-7-27(11-12)13-8-14(29-2)10-15(9-13)30-3/h4-5,8-10,12H,6-7,11H2,1-3H3
InChIKeyBHSFFCHJJPXZCT-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.88
Rot. Bonds5

About N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133356559) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133356559
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cc(OC)cc(N2CCC(N(C)c3ccc4nnc(C(F)(F)F)n4n3)C2)c1
InChIInChI=1S/C19H21F3N6O2/c1-26(17-5-4-16-23-24-18(19(20,21)22)28(16)25-17)12-6-7-27(11-12)13-8-14(29-2)10-15(9-13)30-3/h4-5,8-10,12H,6-7,11H2,1-3H3
InChIKeyBHSFFCHJJPXZCT-UHFFFAOYSA-N
XLogP2.88
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133356610
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
CID 71863951
N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
CID 96525946
N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine
CID 133362377
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133356577
N-(2-cyclopropylethyl)-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133398471
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine
CID 133356607
2-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
CID 24587376
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126922761
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133428769
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methyl-6-(trifluoromethyl)pyridazin-3-amine
CID 126922829
6-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 146074588

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133356559) is N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1cc(OC)cc(N2CCC(N(C)c3ccc4nnc(C(F)(F)F)n4n3)C2)c1.
What is the InChIKey of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is BHSFFCHJJPXZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-26(17-5-4-16-23-24-18(19(20,21)22)28(16)25-17)12-6-7-27(11-12)13-8-14(29-2)10-15(9-13)30-3/h4-5,8-10,12H,6-7,11H2,1-3H3.
What are the key properties of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 422.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133356559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).