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

C20H18F3N5O2 — CID 171830893

IUPAC5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CCC1CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C20H18F3N5O2/c1-28-12(3-5-17(28)30)9-25-19-15-10-24-7-6-13(15)18(26-27-19)14-4-2-11(8-16(14)29)20(21,22)23/h2,4,6-8,10,12,29H,3,5,9H2,1H3,(H,25,27)
InChIKeySPXWABZCIKSPNS-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.45
Rot. Bonds4

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

5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 171830893) 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]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
PubChem CID171830893
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]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CCC1CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C20H18F3N5O2/c1-28-12(3-5-17(28)30)9-25-19-15-10-24-7-6-13(15)18(26-27-19)14-4-2-11(8-16(14)29)20(21,22)23/h2,4,6-8,10,12,29H,3,5,9H2,1H3,(H,25,27)
InChIKeySPXWABZCIKSPNS-UHFFFAOYSA-N
XLogP3.45
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
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]-1-methylpyrrolidin-2-one?
The IUPAC name of 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one (CID 171830893) is 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-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]-1-methylpyrrolidin-2-one?
The canonical SMILES for 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one is CN1C(=O)CCC1CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.
What is the InChIKey of 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is SPXWABZCIKSPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-28-12(3-5-17(28)30)9-25-19-15-10-24-7-6-13(15)18(26-27-19)14-4-2-11(8-16(14)29)20(21,22)23/h2,4,6-8,10,12,29H,3,5,9H2,1H3,(H,25,27).
What are the key properties of 5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 417.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 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]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 171830893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).