1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one

C18H20F2N3O2P — CID 166883510

IUPAC1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one
SMILESCNC1CCN(c2ccc(-c3cccnc3P(C)(C)=O)c(F)c2F)C1=O
InChIInChI=1S/C18H20F2N3O2P/c1-21-13-8-10-23(18(13)24)14-7-6-11(15(19)16(14)20)12-5-4-9-22-17(12)26(2,3)25/h4-7,9,13,21H,8,10H2,1-3H3
InChIKeyZPIUUISJCBHCQM-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.60
Rot. Bonds4

About 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one

1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one (PubChem CID 166883510) has the molecular formula C18H20F2N3O2P and a molecular weight of 379.35 g/mol. Its IUPAC name is 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one
PubChem CID166883510
Molecular FormulaC18H20F2N3O2P
Molecular Weight379.35 g/mol
Exact Mass379.13
IUPAC Name1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one
SMILESCNC1CCN(c2ccc(-c3cccnc3P(C)(C)=O)c(F)c2F)C1=O
InChIInChI=1S/C18H20F2N3O2P/c1-21-13-8-10-23(18(13)24)14-7-6-11(15(19)16(14)20)12-5-4-9-22-17(12)26(2,3)25/h4-7,9,13,21H,8,10H2,1-3H3
InChIKeyZPIUUISJCBHCQM-UHFFFAOYSA-N
XLogP2.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one?
The IUPAC name of 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one (CID 166883510) is 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one is CNC1CCN(c2ccc(-c3cccnc3P(C)(C)=O)c(F)c2F)C1=O.
What is the InChIKey of 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one?
The InChIKey is ZPIUUISJCBHCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N3O2P/c1-21-13-8-10-23(18(13)24)14-7-6-11(15(19)16(14)20)12-5-4-9-22-17(12)26(2,3)25/h4-7,9,13,21H,8,10H2,1-3H3.
What are the key properties of 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one?
1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one has a molecular weight of 379.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-3-(methylamino)pyrrolidin-2-one is sourced from PubChem (CID 166883510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).