methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C19H17F2N3O5S — CID 58086267

IUPACmethyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)OC)cc23)c1F
InChIInChI=1S/C19H17F2N3O5S/c1-3-6-30(27,28)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(8-22-18)19(26)29-2/h4-5,7-9,24H,3,6H2,1-2H3,(H,22,23)
InChIKeyHIEBZXWZCIPPCE-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.01
Rot. Bonds7

About methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 58086267) has the molecular formula C19H17F2N3O5S and a molecular weight of 437.42 g/mol. Its IUPAC name is methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID58086267
Molecular FormulaC19H17F2N3O5S
Molecular Weight437.42 g/mol
Exact Mass437.09
IUPAC Namemethyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)OC)cc23)c1F
InChIInChI=1S/C19H17F2N3O5S/c1-3-6-30(27,28)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(8-22-18)19(26)29-2/h4-5,7-9,24H,3,6H2,1-2H3,(H,22,23)
InChIKeyHIEBZXWZCIPPCE-UHFFFAOYSA-N
XLogP3.01
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 58086267) is methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)OC)cc23)c1F.
What is the InChIKey of methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HIEBZXWZCIPPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O5S/c1-3-6-30(27,28)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(8-22-18)19(26)29-2/h4-5,7-9,24H,3,6H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 437.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 58086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).