N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide

C20H20F3N3O3 — CID 71462280

IUPACN-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCCN(CCO)C(=O)c1cc2cc(OC)cnn2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O3/c1-3-25(7-8-27)19(28)17-11-15-10-16(29-2)12-24-26(15)18(17)13-5-4-6-14(9-13)20(21,22)23/h4-6,9-12,27H,3,7-8H2,1-2H3
InChIKeyKCACIGOHNKGOAR-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.48
Rot. Bonds6

About N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide

N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide (PubChem CID 71462280) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide
PubChem CID71462280
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC NameN-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCCN(CCO)C(=O)c1cc2cc(OC)cnn2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O3/c1-3-25(7-8-27)19(28)17-11-15-10-16(29-2)12-24-26(15)18(17)13-5-4-6-14(9-13)20(21,22)23/h4-6,9-12,27H,3,7-8H2,1-2H3
InChIKeyKCACIGOHNKGOAR-UHFFFAOYSA-N
XLogP3.48
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide?
The IUPAC name of N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide (CID 71462280) is N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide?
The canonical SMILES for N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide is CCN(CCO)C(=O)c1cc2cc(OC)cnn2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide?
The InChIKey is KCACIGOHNKGOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-3-25(7-8-27)19(28)17-11-15-10-16(29-2)12-24-26(15)18(17)13-5-4-6-14(9-13)20(21,22)23/h4-6,9-12,27H,3,7-8H2,1-2H3.
What are the key properties of N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide?
N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-hydroxyethyl)-3-methoxy-7-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 71462280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).