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

C21H17F2N5O3S — CID 146302421

IUPACN-[2,4-difluoro-3-(5-pyrazin-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(-c4cnccn4)cc23)c1F
InChIInChI=1S/C21H17F2N5O3S/c1-2-7-32(30,31)28-16-4-3-15(22)18(19(16)23)20(29)14-10-27-21-13(14)8-12(9-26-21)17-11-24-5-6-25-17/h3-6,8-11,28H,2,7H2,1H3,(H,26,27)
InChIKeyXNOYWRVOKXGSRF-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.68
Rot. Bonds7

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

N-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 146302421) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID146302421
Molecular FormulaC21H17F2N5O3S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC NameN-[2,4-difluoro-3-(5-pyrazin-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(-c4cnccn4)cc23)c1F
InChIInChI=1S/C21H17F2N5O3S/c1-2-7-32(30,31)28-16-4-3-15(22)18(19(16)23)20(29)14-10-27-21-13(14)8-12(9-26-21)17-11-24-5-6-25-17/h3-6,8-11,28H,2,7H2,1H3,(H,26,27)
InChIKeyXNOYWRVOKXGSRF-UHFFFAOYSA-N
XLogP3.68
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (CID 146302421) is N-[2,4-difluoro-3-(5-pyrazin-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-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-pyrazin-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(-c4cnccn4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is XNOYWRVOKXGSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c1-2-7-32(30,31)28-16-4-3-15(22)18(19(16)23)20(29)14-10-27-21-13(14)8-12(9-26-21)17-11-24-5-6-25-17/h3-6,8-11,28H,2,7H2,1H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 457.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(5-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 146302421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).