(4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one

C17H18F2N4O — CID 154806180

IUPAC(4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one
SMILESCC(N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)c(F)c1)c1ccnnc1
InChIInChI=1S/C17H18F2N4O/c1-10(12-5-6-20-21-9-12)22-15-8-16(24)23(2)17(15)11-3-4-13(18)14(19)7-11/h3-7,9-10,15,17,22H,8H2,1-2H3/t10?,15-,17+/m1/s1
InChIKeyLFTNIBJUBQXSPS-KTITXKAJSA-N
MW332.35 g/mol
LogP2.38
Rot. Bonds4

About (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one

(4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one (PubChem CID 154806180) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one
PubChem CID154806180
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name(4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one
SMILESCC(N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)c(F)c1)c1ccnnc1
InChIInChI=1S/C17H18F2N4O/c1-10(12-5-6-20-21-9-12)22-15-8-16(24)23(2)17(15)11-3-4-13(18)14(19)7-11/h3-7,9-10,15,17,22H,8H2,1-2H3/t10?,15-,17+/m1/s1
InChIKeyLFTNIBJUBQXSPS-KTITXKAJSA-N
XLogP2.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one (CID 154806180) is (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one is CC(N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)c(F)c1)c1ccnnc1.
What is the InChIKey of (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one?
The InChIKey is LFTNIBJUBQXSPS-KTITXKAJSA-N. The full InChI is InChI=1S/C17H18F2N4O/c1-10(12-5-6-20-21-9-12)22-15-8-16(24)23(2)17(15)11-3-4-13(18)14(19)7-11/h3-7,9-10,15,17,22H,8H2,1-2H3/t10?,15-,17+/m1/s1.
What are the key properties of (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one?
(4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one has a molecular weight of 332.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(3,4-difluorophenyl)-1-methyl-4-(1-pyridazin-4-ylethylamino)pyrrolidin-2-one is sourced from PubChem (CID 154806180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).