1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide

C13H13F3N4O2 — CID 127267523

IUPAC1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCc1ccc(OCC(F)(F)F)nn1
InChIInChI=1S/C13H13F3N4O2/c1-20-6-2-3-10(20)12(21)17-7-9-4-5-11(19-18-9)22-8-13(14,15)16/h2-6H,7-8H2,1H3,(H,17,21)
InChIKeyIRFSUUOIRVVKAK-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.69
Rot. Bonds5

About 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide

1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide (PubChem CID 127267523) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide
PubChem CID127267523
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCc1ccc(OCC(F)(F)F)nn1
InChIInChI=1S/C13H13F3N4O2/c1-20-6-2-3-10(20)12(21)17-7-9-4-5-11(19-18-9)22-8-13(14,15)16/h2-6H,7-8H2,1H3,(H,17,21)
InChIKeyIRFSUUOIRVVKAK-UHFFFAOYSA-N
XLogP1.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide (CID 127267523) is 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide is Cn1cccc1C(=O)NCc1ccc(OCC(F)(F)F)nn1.
What is the InChIKey of 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide?
The InChIKey is IRFSUUOIRVVKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-20-6-2-3-10(20)12(21)17-7-9-4-5-11(19-18-9)22-8-13(14,15)16/h2-6H,7-8H2,1H3,(H,17,21).
What are the key properties of 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide?
1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide has a molecular weight of 314.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 127267523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).