3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol

C20H19F3N4O2 — CID 171104178

IUPAC3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
SMILESCCC1(O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIInChI=1S/C20H19F3N4O2/c1-2-19(29)7-9-27(11-19)18-17-14(4-3-8-24-17)16(25-26-18)13-6-5-12(10-15(13)28)20(21,22)23/h3-6,8,10,28-29H,2,7,9,11H2,1H3
InChIKeyZIBPIYZKGQBDPA-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.77
Rot. Bonds3

About 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol

3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol (PubChem CID 171104178) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
PubChem CID171104178
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
SMILESCCC1(O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIInChI=1S/C20H19F3N4O2/c1-2-19(29)7-9-27(11-19)18-17-14(4-3-8-24-17)16(25-26-18)13-6-5-12(10-15(13)28)20(21,22)23/h3-6,8,10,28-29H,2,7,9,11H2,1H3
InChIKeyZIBPIYZKGQBDPA-UHFFFAOYSA-N
XLogP3.77
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol?
The IUPAC name of 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol (CID 171104178) is 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol.
What is the SMILES notation for 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol?
The canonical SMILES for 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol is CCC1(O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1.
What is the InChIKey of 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol?
The InChIKey is ZIBPIYZKGQBDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-2-19(29)7-9-27(11-19)18-17-14(4-3-8-24-17)16(25-26-18)13-6-5-12(10-15(13)28)20(21,22)23/h3-6,8,10,28-29H,2,7,9,11H2,1H3.
What are the key properties of 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol?
3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol has a molecular weight of 404.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol is sourced from PubChem (CID 171104178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).