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

C22H24F2N4O3S — CID 146302451

IUPACN-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCCCC4)cc23)c1F
InChIInChI=1S/C22H24F2N4O3S/c1-2-10-32(30,31)27-18-7-6-17(23)19(20(18)24)21(29)16-13-26-22-15(16)11-14(12-25-22)28-8-4-3-5-9-28/h6-7,11-13,27H,2-5,8-10H2,1H3,(H,25,26)
InChIKeyQVEOXCUIAIWALN-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.21
Rot. Bonds7

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

N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 146302451) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID146302451
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC NameN-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCCCC4)cc23)c1F
InChIInChI=1S/C22H24F2N4O3S/c1-2-10-32(30,31)27-18-7-6-17(23)19(20(18)24)21(29)16-13-26-22-15(16)11-14(12-25-22)28-8-4-3-5-9-28/h6-7,11-13,27H,2-5,8-10H2,1H3,(H,25,26)
InChIKeyQVEOXCUIAIWALN-UHFFFAOYSA-N
XLogP4.21
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.21
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-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (CID 146302451) is N-[2,4-difluoro-3-(5-piperidin-1-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-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-piperidin-1-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(N4CCCCC4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is QVEOXCUIAIWALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-2-10-32(30,31)27-18-7-6-17(23)19(20(18)24)21(29)16-13-26-22-15(16)11-14(12-25-22)28-8-4-3-5-9-28/h6-7,11-13,27H,2-5,8-10H2,1H3,(H,25,26).
What are the key properties of N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 462.52 g/mol, XLogP of 4.21, 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-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 146302451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).