5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one

C20H18F3N5O2 — CID 171830863

IUPAC5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one
SMILESCC1(CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)CCC(=O)N1
InChIInChI=1S/C20H18F3N5O2/c1-19(6-4-16(30)26-19)10-25-18-14-9-24-7-5-12(14)17(27-28-18)13-3-2-11(8-15(13)29)20(21,22)23/h2-3,5,7-9,29H,4,6,10H2,1H3,(H,25,28)(H,26,30)
InChIKeyXVIAHZIIDMHPSV-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.50
Rot. Bonds4

About 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one

5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one (PubChem CID 171830863) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one
PubChem CID171830863
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one
SMILESCC1(CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)CCC(=O)N1
InChIInChI=1S/C20H18F3N5O2/c1-19(6-4-16(30)26-19)10-25-18-14-9-24-7-5-12(14)17(27-28-18)13-3-2-11(8-15(13)29)20(21,22)23/h2-3,5,7-9,29H,4,6,10H2,1H3,(H,25,28)(H,26,30)
InChIKeyXVIAHZIIDMHPSV-UHFFFAOYSA-N
XLogP3.50
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one (CID 171830863) is 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one is CC1(CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)CCC(=O)N1.
What is the InChIKey of 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one?
The InChIKey is XVIAHZIIDMHPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-19(6-4-16(30)26-19)10-25-18-14-9-24-7-5-12(14)17(27-28-18)13-3-2-11(8-15(13)29)20(21,22)23/h2-3,5,7-9,29H,4,6,10H2,1H3,(H,25,28)(H,26,30).
What are the key properties of 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one?
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one has a molecular weight of 417.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 171830863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).