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

C23H21F2N3O3S — CID 58087751

IUPACN-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F
InChIInChI=1S/C23H21F2N3O3S/c1-2-10-32(30,31)28-19-9-8-18(24)20(21(19)25)22(29)17-13-27-23-16(17)11-15(12-26-23)14-6-4-3-5-7-14/h3-9,11-13,22,28-29H,2,10H2,1H3,(H,26,27)
InChIKeyRTKFPAYLMZVLCR-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.74
Rot. Bonds7

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

N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 58087751) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID58087751
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC NameN-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F
InChIInChI=1S/C23H21F2N3O3S/c1-2-10-32(30,31)28-19-9-8-18(24)20(21(19)25)22(29)17-13-27-23-16(17)11-15(12-26-23)14-6-4-3-5-7-14/h3-9,11-13,22,28-29H,2,10H2,1H3,(H,26,27)
InChIKeyRTKFPAYLMZVLCR-UHFFFAOYSA-N
XLogP4.74
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (CID 58087751) is N-[2,4-difluoro-3-[hydroxy-(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-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is RTKFPAYLMZVLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-2-10-32(30,31)28-19-9-8-18(24)20(21(19)25)22(29)17-13-27-23-16(17)11-15(12-26-23)14-6-4-3-5-7-14/h3-9,11-13,22,28-29H,2,10H2,1H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 457.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[hydroxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58087751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).