4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one

C25H27FN4O — CID 88571025

IUPAC4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(-c3ccc(F)cc3)cc2=O)ccc1N(C)CCN1CCCC1
InChIInChI=1S/C25H27FN4O/c1-28(14-15-29-11-2-3-12-29)24-9-8-23(16-21(24)18-27)30-13-10-20(17-25(30)31)19-4-6-22(26)7-5-19/h4-10,13,16-18,27H,2-3,11-12,14-15H2,1H3/b27-18+
InChIKeyASVKQWXUCWDJMW-OVVQPSECSA-N
MW418.52 g/mol
LogP4.17
Rot. Bonds7

About 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one

4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one (PubChem CID 88571025) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one
PubChem CID88571025
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(-c3ccc(F)cc3)cc2=O)ccc1N(C)CCN1CCCC1
InChIInChI=1S/C25H27FN4O/c1-28(14-15-29-11-2-3-12-29)24-9-8-23(16-21(24)18-27)30-13-10-20(17-25(30)31)19-4-6-22(26)7-5-19/h4-10,13,16-18,27H,2-3,11-12,14-15H2,1H3/b27-18+
InChIKeyASVKQWXUCWDJMW-OVVQPSECSA-N
XLogP4.17
TPSA52.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one (CID 88571025) is 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one is [H]/N=C/c1cc(-n2ccc(-c3ccc(F)cc3)cc2=O)ccc1N(C)CCN1CCCC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one?
The InChIKey is ASVKQWXUCWDJMW-OVVQPSECSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-28(14-15-29-11-2-3-12-29)24-9-8-23(16-21(24)18-27)30-13-10-20(17-25(30)31)19-4-6-22(26)7-5-19/h4-10,13,16-18,27H,2-3,11-12,14-15H2,1H3/b27-18+.
What are the key properties of 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one?
4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one has a molecular weight of 418.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one is sourced from PubChem (CID 88571025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).