methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate

C24H24F2N4O3S — CID 142572456

IUPACmethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)cc2F)c(/C(=C/N(C)C)c2cc[nH]c2C=O)cc1CSC
InChIInChI=1S/C24H24F2N4O3S/c1-30(2)11-19(16-5-6-27-22(16)12-31)18-7-14(13-34-4)17(24(32)33-3)9-21(18)29-23-20(26)8-15(25)10-28-23/h5-12,27H,13H2,1-4H3,(H,28,29)/b19-11+
InChIKeyPNUGGNCINFNRCM-YBFXNURJSA-N
MW486.54 g/mol
LogP4.84
Rot. Bonds9

About methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate

methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate (PubChem CID 142572456) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate
PubChem CID142572456
Molecular FormulaC24H24F2N4O3S
Molecular Weight486.54 g/mol
Exact Mass486.15
IUPAC Namemethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)cc2F)c(/C(=C/N(C)C)c2cc[nH]c2C=O)cc1CSC
InChIInChI=1S/C24H24F2N4O3S/c1-30(2)11-19(16-5-6-27-22(16)12-31)18-7-14(13-34-4)17(24(32)33-3)9-21(18)29-23-20(26)8-15(25)10-28-23/h5-12,27H,13H2,1-4H3,(H,28,29)/b19-11+
InChIKeyPNUGGNCINFNRCM-YBFXNURJSA-N
XLogP4.84
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate?
The IUPAC name of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate (CID 142572456) is methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate is COC(=O)c1cc(Nc2ncc(F)cc2F)c(/C(=C/N(C)C)c2cc[nH]c2C=O)cc1CSC.
What is the InChIKey of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate?
The InChIKey is PNUGGNCINFNRCM-YBFXNURJSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c1-30(2)11-19(16-5-6-27-22(16)12-31)18-7-14(13-34-4)17(24(32)33-3)9-21(18)29-23-20(26)8-15(25)10-28-23/h5-12,27H,13H2,1-4H3,(H,28,29)/b19-11+.
What are the key properties of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate?
methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate has a molecular weight of 486.54 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[(Z)-2-(dimethylamino)-1-(2-formyl-1H-pyrrol-3-yl)ethenyl]-2-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 142572456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).