N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H21F3N6O — CID 133441735

IUPACN-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cccc(C2C(Nc3ccc4nnc(C(F)(F)F)n4n3)CCN2C2CC2)c1
InChIInChI=1S/C20H21F3N6O/c1-30-14-4-2-3-12(11-14)18-15(9-10-28(18)13-5-6-13)24-16-7-8-17-25-26-19(20(21,22)23)29(17)27-16/h2-4,7-8,11,13,15,18H,5-6,9-10H2,1H3,(H,24,27)
InChIKeyKECKAILBTWDICK-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.54
Rot. Bonds5

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

N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133441735) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133441735
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC NameN-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cccc(C2C(Nc3ccc4nnc(C(F)(F)F)n4n3)CCN2C2CC2)c1
InChIInChI=1S/C20H21F3N6O/c1-30-14-4-2-3-12(11-14)18-15(9-10-28(18)13-5-6-13)24-16-7-8-17-25-26-19(20(21,22)23)29(17)27-16/h2-4,7-8,11,13,15,18H,5-6,9-10H2,1H3,(H,24,27)
InChIKeyKECKAILBTWDICK-UHFFFAOYSA-N
XLogP3.54
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-phenylpyridazine-3-carboxamide
CID 133441721
N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 75499007
(2S,3S)-1-cyclopropyl-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidin-3-amine
CID 124852869
N-cyclopropyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 29131460
5-chloro-6-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 133441669
N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]prop-2-enamide
CID 166408983
N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-2-(methylamino)acetamide
CID 120705840
(2S,3S)-1-cyclopropyl-2-(3-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 98876721
N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133441701
N-[(2R,3R)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 124616649
N-[(2S,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 97340499
5-cyclopropyl-N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 130386462

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133441735) is N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1cccc(C2C(Nc3ccc4nnc(C(F)(F)F)n4n3)CCN2C2CC2)c1.
What is the InChIKey of N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is KECKAILBTWDICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-30-14-4-2-3-12(11-14)18-15(9-10-28(18)13-5-6-13)24-16-7-8-17-25-26-19(20(21,22)23)29(17)27-16/h2-4,7-8,11,13,15,18H,5-6,9-10H2,1H3,(H,24,27).
What are the key properties of N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 418.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133441735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).