1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one

C23H18F2N4O2S — CID 91064432

IUPAC1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one
SMILESNc1ccc(CN2C(=O)/C(=N\c3ccc(OC(F)F)cc3)C(c3ccccc3)C2=S)cn1
InChIInChI=1S/C23H18F2N4O2S/c24-23(25)31-17-9-7-16(8-10-17)28-20-19(15-4-2-1-3-5-15)22(32)29(21(20)30)13-14-6-11-18(26)27-12-14/h1-12,19,23H,13H2,(H2,26,27)/b28-20-
InChIKeyOVXLWZORAOWUBY-RRAHZORUSA-N
MW452.49 g/mol
LogP4.49
Rot. Bonds6

About 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one

1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one (PubChem CID 91064432) has the molecular formula C23H18F2N4O2S and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one
PubChem CID91064432
Molecular FormulaC23H18F2N4O2S
Molecular Weight452.49 g/mol
Exact Mass452.11
IUPAC Name1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one
SMILESNc1ccc(CN2C(=O)/C(=N\c3ccc(OC(F)F)cc3)C(c3ccccc3)C2=S)cn1
InChIInChI=1S/C23H18F2N4O2S/c24-23(25)31-17-9-7-16(8-10-17)28-20-19(15-4-2-1-3-5-15)22(32)29(21(20)30)13-14-6-11-18(26)27-12-14/h1-12,19,23H,13H2,(H2,26,27)/b28-20-
InChIKeyOVXLWZORAOWUBY-RRAHZORUSA-N
XLogP4.49
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(6-amino-3-pyridinyl)methyl]-3-(4-methoxyphenyl)imino-4-phenylpyrrolidine-2,5-dione
CID 91284009
[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methanamine;2-[[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
CID 167621213
1-[[4-(difluoromethoxy)phenyl]methyl]indole-2,3-dione
CID 171797054
1-(2-methoxyethyl)-4-(4-methoxyphenyl)imino-3-phenyl-5-sulfanylidenepyrrolidin-2-one
CID 91558880
(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761188
[(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759157
5-(difluoromethoxy)pyridine-2-sulfinic acid
CID 146013721
6-amino-N-[4-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 62154747
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7819637
(5S)-5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazolidine-2,4-dione
CID 7181454
3-[(2-chlorophenyl)methyl]-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-methylimidazolidine-2,4-dione
CID 55305630
2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50743703

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one (CID 91064432) is 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one is Nc1ccc(CN2C(=O)/C(=N\c3ccc(OC(F)F)cc3)C(c3ccccc3)C2=S)cn1.
What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is OVXLWZORAOWUBY-RRAHZORUSA-N. The full InChI is InChI=1S/C23H18F2N4O2S/c24-23(25)31-17-9-7-16(8-10-17)28-20-19(15-4-2-1-3-5-15)22(32)29(21(20)30)13-14-6-11-18(26)27-12-14/h1-12,19,23H,13H2,(H2,26,27)/b28-20-.
What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one?
1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 452.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)phenyl]imino-4-phenyl-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 91064432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).