N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C21H17F2N3O4S — CID 135248855

IUPACN-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccco4)cc23)c1F
InChIInChI=1S/C21H17F2N3O4S/c1-2-8-31(28,29)26-16-6-5-15(22)18(19(16)23)20(27)14-11-25-21-13(14)9-12(10-24-21)17-4-3-7-30-17/h3-7,9-11,26H,2,8H2,1H3,(H,24,25)
InChIKeyUAARMKAGMSYDBF-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.48
Rot. Bonds7

About N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 135248855) has the molecular formula C21H17F2N3O4S and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID135248855
Molecular FormulaC21H17F2N3O4S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC NameN-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccco4)cc23)c1F
InChIInChI=1S/C21H17F2N3O4S/c1-2-8-31(28,29)26-16-6-5-15(22)18(19(16)23)20(27)14-11-25-21-13(14)9-12(10-24-21)17-4-3-7-30-17/h3-7,9-11,26H,2,8H2,1H3,(H,24,25)
InChIKeyUAARMKAGMSYDBF-UHFFFAOYSA-N
XLogP4.48
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 135248855) is N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccco4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is UAARMKAGMSYDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4S/c1-2-8-31(28,29)26-16-6-5-15(22)18(19(16)23)20(27)14-11-25-21-13(14)9-12(10-24-21)17-4-3-7-30-17/h3-7,9-11,26H,2,8H2,1H3,(H,24,25).
What are the key properties of N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 445.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 135248855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).