methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate

C25H24F2N4O3S — CID 142572328

IUPACmethyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cc(N(Cc2c[nH]c3c(=O)n(C)cc(C)c23)c2ncc(F)cc2F)ccc1CSC
InChIInChI=1S/C25H24F2N4O3S/c1-14-11-30(2)24(32)22-21(14)16(9-28-22)12-31(23-20(27)7-17(26)10-29-23)18-6-5-15(13-35-4)19(8-18)25(33)34-3/h5-11,28H,12-13H2,1-4H3
InChIKeyZWFXMHSABJEMBI-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.84
Rot. Bonds7

About methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate

methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate (PubChem CID 142572328) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate
PubChem CID142572328
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Namemethyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cc(N(Cc2c[nH]c3c(=O)n(C)cc(C)c23)c2ncc(F)cc2F)ccc1CSC
InChIInChI=1S/C25H24F2N4O3S/c1-14-11-30(2)24(32)22-21(14)16(9-28-22)12-31(23-20(27)7-17(26)10-29-23)18-6-5-15(13-35-4)19(8-18)25(33)34-3/h5-11,28H,12-13H2,1-4H3
InChIKeyZWFXMHSABJEMBI-UHFFFAOYSA-N
XLogP4.84
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate?
The IUPAC name of methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate (CID 142572328) is methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate is COC(=O)c1cc(N(Cc2c[nH]c3c(=O)n(C)cc(C)c23)c2ncc(F)cc2F)ccc1CSC.
What is the InChIKey of methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate?
The InChIKey is ZWFXMHSABJEMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-14-11-30(2)24(32)22-21(14)16(9-28-22)12-31(23-20(27)7-17(26)10-29-23)18-6-5-15(13-35-4)19(8-18)25(33)34-3/h5-11,28H,12-13H2,1-4H3.
What are the key properties of methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate?
methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate has a molecular weight of 498.56 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-difluoro-2-pyridinyl)-[(4,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]amino]-2-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 142572328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).