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

C22H18F2N4O3S — CID 53438230

IUPACN-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H18F2N4O3S/c1-12(2)32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-11-27-22-15(16)8-14(10-26-22)13-4-3-7-25-9-13/h3-12,28H,1-2H3,(H,26,27)
InChIKeySUNCACOTKLUNHD-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.28
Rot. Bonds6

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

N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide (PubChem CID 53438230) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide
PubChem CID53438230
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC NameN-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H18F2N4O3S/c1-12(2)32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-11-27-22-15(16)8-14(10-26-22)13-4-3-7-25-9-13/h3-12,28H,1-2H3,(H,26,27)
InChIKeySUNCACOTKLUNHD-UHFFFAOYSA-N
XLogP4.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.28
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-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide (CID 53438230) is N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide?
The InChIKey is SUNCACOTKLUNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-12(2)32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-11-27-22-15(16)8-14(10-26-22)13-4-3-7-25-9-13/h3-12,28H,1-2H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide?
N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide has a molecular weight of 456.47 g/mol, XLogP of 4.28, 6 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-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide is sourced from PubChem (CID 53438230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).