(3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid

C19H18F6N6O2 — CID 23661718

IUPAC(3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17F3N6.C2HF3O2/c1-9-22-23-16-2-3-17(24-26(9)16)25-5-4-10(15(21)8-25)11-6-13(19)14(20)7-12(11)18;3-2(4,5)1(6)7/h2-3,6-7,10,15H,4-5,8,21H2,1H3;(H,6,7)/t10-,15+;/m1./s1
InChIKeyITPLNQPRWKTJNI-VSLILLSYSA-N
MW476.38 g/mol
LogP2.80
Rot. Bonds2

About (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid

(3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 23661718) has the molecular formula C19H18F6N6O2 and a molecular weight of 476.38 g/mol. Its IUPAC name is (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID23661718
Molecular FormulaC19H18F6N6O2
Molecular Weight476.38 g/mol
Exact Mass476.14
IUPAC Name(3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17F3N6.C2HF3O2/c1-9-22-23-16-2-3-17(24-26(9)16)25-5-4-10(15(21)8-25)11-6-13(19)14(20)7-12(11)18;3-2(4,5)1(6)7/h2-3,6-7,10,15H,4-5,8,21H2,1H3;(H,6,7)/t10-,15+;/m1./s1
InChIKeyITPLNQPRWKTJNI-VSLILLSYSA-N
XLogP2.80
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid (CID 23661718) is (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid is Cc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ITPLNQPRWKTJNI-VSLILLSYSA-N. The full InChI is InChI=1S/C17H17F3N6.C2HF3O2/c1-9-22-23-16-2-3-17(24-26(9)16)25-5-4-10(15(21)8-25)11-6-13(19)14(20)7-12(11)18;3-2(4,5)1(6)7/h2-3,6-7,10,15H,4-5,8,21H2,1H3;(H,6,7)/t10-,15+;/m1./s1.
What are the key properties of (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid?
(3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 476.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23661718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).