3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide

C14H11F4N7OS — CID 171334773

IUPAC3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)C1(F)CCN(c2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C14H11F4N7OS/c15-13(11(26)20-12-19-4-6-27-12)3-5-24(7-13)9-2-1-8-21-22-10(14(16,17)18)25(8)23-9/h1-2,4,6H,3,5,7H2,(H,19,20,26)
InChIKeyDMMZOQJLCCMFNK-UHFFFAOYSA-N
MW401.35 g/mol
LogP2.16
Rot. Bonds3

About 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide

3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide (PubChem CID 171334773) has the molecular formula C14H11F4N7OS and a molecular weight of 401.35 g/mol. Its IUPAC name is 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide
PubChem CID171334773
Molecular FormulaC14H11F4N7OS
Molecular Weight401.35 g/mol
Exact Mass401.07
IUPAC Name3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)C1(F)CCN(c2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C14H11F4N7OS/c15-13(11(26)20-12-19-4-6-27-12)3-5-24(7-13)9-2-1-8-21-22-10(14(16,17)18)25(8)23-9/h1-2,4,6H,3,5,7H2,(H,19,20,26)
InChIKeyDMMZOQJLCCMFNK-UHFFFAOYSA-N
XLogP2.16
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide (CID 171334773) is 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide is O=C(Nc1nccs1)C1(F)CCN(c2ccc3nnc(C(F)(F)F)n3n2)C1.
What is the InChIKey of 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide?
The InChIKey is DMMZOQJLCCMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N7OS/c15-13(11(26)20-12-19-4-6-27-12)3-5-24(7-13)9-2-1-8-21-22-10(14(16,17)18)25(8)23-9/h1-2,4,6H,3,5,7H2,(H,19,20,26).
What are the key properties of 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide?
3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide has a molecular weight of 401.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 171334773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).