3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate

C24H21F3N2O5S — CID 89322891

IUPAC3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate
SMILESC=C=C(c1ccc(F)cc1)c1ccc(=O)n(-c2c(F)cc(OCCCOS(C)(=O)=O)cc2F)c1N
InChIInChI=1S/C24H21F3N2O5S/c1-3-18(15-5-7-16(25)8-6-15)19-9-10-22(30)29(24(19)28)23-20(26)13-17(14-21(23)27)33-11-4-12-34-35(2,31)32/h5-10,13-14H,1,4,11-12,28H2,2H3
InChIKeyRPGLPEXCCAHGQS-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.80
Rot. Bonds9

About 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate

3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate (PubChem CID 89322891) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate
PubChem CID89322891
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate
SMILESC=C=C(c1ccc(F)cc1)c1ccc(=O)n(-c2c(F)cc(OCCCOS(C)(=O)=O)cc2F)c1N
InChIInChI=1S/C24H21F3N2O5S/c1-3-18(15-5-7-16(25)8-6-15)19-9-10-22(30)29(24(19)28)23-20(26)13-17(14-21(23)27)33-11-4-12-34-35(2,31)32/h5-10,13-14H,1,4,11-12,28H2,2H3
InChIKeyRPGLPEXCCAHGQS-UHFFFAOYSA-N
XLogP3.80
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate
CID 89322922
2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid
CID 66922904
2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
CID 68927832
(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
CID 24797749
cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate
CID 71159889
6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one
CID 89322928
4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid
CID 91213123
[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate
CID 122603410
cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate
CID 24798168
2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate
CID 91464018
3-(2,4-difluorophenyl)propyl methanesulfonate
CID 58020486
6-amino-1-(4-amino-3,5-difluorophenyl)-5-(4-fluorobenzoyl)pyridin-2-one
CID 11639055

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate?
The IUPAC name of 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate (CID 89322891) is 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate?
The canonical SMILES for 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate is C=C=C(c1ccc(F)cc1)c1ccc(=O)n(-c2c(F)cc(OCCCOS(C)(=O)=O)cc2F)c1N.
What is the InChIKey of 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate?
The InChIKey is RPGLPEXCCAHGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-3-18(15-5-7-16(25)8-6-15)19-9-10-22(30)29(24(19)28)23-20(26)13-17(14-21(23)27)33-11-4-12-34-35(2,31)32/h5-10,13-14H,1,4,11-12,28H2,2H3.
What are the key properties of 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate?
3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate has a molecular weight of 506.50 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate is sourced from PubChem (CID 89322891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).