1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one

C25H23Cl2F2N3OS — CID 23114749

IUPAC1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1
InChIInChI=1S/C25H23Cl2F2N3OS/c26-16-4-7-18(8-5-16)34-25(20-13-17(28)6-9-22(20)29)19-14-23(31-15-21(19)27)30-10-2-12-32-11-1-3-24(32)33/h4-9,13-15,25H,1-3,10-12H2,(H,30,31)
InChIKeyXFFYQBBQGMFHPG-UHFFFAOYSA-N
MW522.45 g/mol
LogP6.97
Rot. Bonds9

About 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one

1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one (PubChem CID 23114749) has the molecular formula C25H23Cl2F2N3OS and a molecular weight of 522.45 g/mol. Its IUPAC name is 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one
PubChem CID23114749
Molecular FormulaC25H23Cl2F2N3OS
Molecular Weight522.45 g/mol
Exact Mass521.09
IUPAC Name1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1
InChIInChI=1S/C25H23Cl2F2N3OS/c26-16-4-7-18(8-5-16)34-25(20-13-17(28)6-9-22(20)29)19-14-23(31-15-21(19)27)30-10-2-12-32-11-1-3-24(32)33/h4-9,13-15,25H,1-3,10-12H2,(H,30,31)
InChIKeyXFFYQBBQGMFHPG-UHFFFAOYSA-N
XLogP6.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one (CID 23114749) is 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1.
What is the InChIKey of 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The InChIKey is XFFYQBBQGMFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F2N3OS/c26-16-4-7-18(8-5-16)34-25(20-13-17(28)6-9-22(20)29)19-14-23(31-15-21(19)27)30-10-2-12-32-11-1-3-24(32)33/h4-9,13-15,25H,1-3,10-12H2,(H,30,31).
What are the key properties of 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one has a molecular weight of 522.45 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 23114749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).