N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide

C24H23F2N3O3S — CID 58086348

IUPACN-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F
InChIInChI=1S/C24H23F2N3O3S/c1-3-11-33(30,31)29-20-10-9-19(25)21(22(20)26)23(32-2)18-14-28-24-17(18)12-16(13-27-24)15-7-5-4-6-8-15/h4-10,12-14,23,29H,3,11H2,1-2H3,(H,27,28)
InChIKeyWGJJYIQXOVWJTB-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.40
Rot. Bonds8

About N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 58086348) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID58086348
Molecular FormulaC24H23F2N3O3S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC NameN-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F
InChIInChI=1S/C24H23F2N3O3S/c1-3-11-33(30,31)29-20-10-9-19(25)21(22(20)26)23(32-2)18-14-28-24-17(18)12-16(13-27-24)15-7-5-4-6-8-15/h4-10,12-14,23,29H,3,11H2,1-2H3,(H,27,28)
InChIKeyWGJJYIQXOVWJTB-UHFFFAOYSA-N
XLogP5.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (CID 58086348) is N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is WGJJYIQXOVWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-3-11-33(30,31)29-20-10-9-19(25)21(22(20)26)23(32-2)18-14-28-24-17(18)12-16(13-27-24)15-7-5-4-6-8-15/h4-10,12-14,23,29H,3,11H2,1-2H3,(H,27,28).
What are the key properties of N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 471.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).