N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H10F5N5 — CID 171327514

IUPACN-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc([C@H]2C[C@@H]2Nc2ccc3nnc(C(F)(F)F)n3n2)cc1F
InChIInChI=1S/C15H10F5N5/c16-9-2-1-7(5-10(9)17)8-6-11(8)21-12-3-4-13-22-23-14(15(18,19)20)25(13)24-12/h1-5,8,11H,6H2,(H,21,24)/t8-,11+/m1/s1
InChIKeyIWWLUXBRJYIYOZ-KCJUWKMLSA-N
MW355.27 g/mol
LogP3.39
Rot. Bonds3

About N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 171327514) has the molecular formula C15H10F5N5 and a molecular weight of 355.27 g/mol. Its IUPAC name is N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID171327514
Molecular FormulaC15H10F5N5
Molecular Weight355.27 g/mol
Exact Mass355.09
IUPAC NameN-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc([C@H]2C[C@@H]2Nc2ccc3nnc(C(F)(F)F)n3n2)cc1F
InChIInChI=1S/C15H10F5N5/c16-9-2-1-7(5-10(9)17)8-6-11(8)21-12-3-4-13-22-23-14(15(18,19)20)25(13)24-12/h1-5,8,11H,6H2,(H,21,24)/t8-,11+/m1/s1
InChIKeyIWWLUXBRJYIYOZ-KCJUWKMLSA-N
XLogP3.39
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 171327514) is N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1ccc([C@H]2C[C@@H]2Nc2ccc3nnc(C(F)(F)F)n3n2)cc1F.
What is the InChIKey of N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is IWWLUXBRJYIYOZ-KCJUWKMLSA-N. The full InChI is InChI=1S/C15H10F5N5/c16-9-2-1-7(5-10(9)17)8-6-11(8)21-12-3-4-13-22-23-14(15(18,19)20)25(13)24-12/h1-5,8,11H,6H2,(H,21,24)/t8-,11+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 355.27 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 171327514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).