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

C23H20F2N4O5S — CID 142572471

IUPACmethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)cc1CS(C)(=O)=O
InChIInChI=1S/C23H20F2N4O5S/c1-29-10-17(14-4-5-26-20(14)22(29)30)16-6-12(11-35(3,32)33)15(23(31)34-2)8-19(16)28-21-18(25)7-13(24)9-27-21/h4-10,26H,11H2,1-3H3,(H,27,28)
InChIKeyQDOJRAQDMKNUJJ-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.28
Rot. Bonds6

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

methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate (PubChem CID 142572471) has the molecular formula C23H20F2N4O5S and a molecular weight of 502.50 g/mol. Its IUPAC name is methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate
PubChem CID142572471
Molecular FormulaC23H20F2N4O5S
Molecular Weight502.50 g/mol
Exact Mass502.11
IUPAC Namemethyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)cc1CS(C)(=O)=O
InChIInChI=1S/C23H20F2N4O5S/c1-29-10-17(14-4-5-26-20(14)22(29)30)16-6-12(11-35(3,32)33)15(23(31)34-2)8-19(16)28-21-18(25)7-13(24)9-27-21/h4-10,26H,11H2,1-3H3,(H,27,28)
InChIKeyQDOJRAQDMKNUJJ-UHFFFAOYSA-N
XLogP3.28
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate?
The IUPAC name of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate (CID 142572471) is methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate is COC(=O)c1cc(Nc2ncc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)cc1CS(C)(=O)=O.
What is the InChIKey of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate?
The InChIKey is QDOJRAQDMKNUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O5S/c1-29-10-17(14-4-5-26-20(14)22(29)30)16-6-12(11-35(3,32)33)15(23(31)34-2)8-19(16)28-21-18(25)7-13(24)9-27-21/h4-10,26H,11H2,1-3H3,(H,27,28).
What are the key properties of methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate?
methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate has a molecular weight of 502.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 142572471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).