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

C21H17F2N5O3S — CID 146302396

IUPACN-[2,4-difluoro-3-(5-pyrimidin-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(-c4ncccn4)cc23)c1F
InChIInChI=1S/C21H17F2N5O3S/c1-2-8-32(30,31)28-16-5-4-15(22)17(18(16)23)19(29)14-11-27-21-13(14)9-12(10-26-21)20-24-6-3-7-25-20/h3-7,9-11,28H,2,8H2,1H3,(H,26,27)
InChIKeyUZFLIKCOKGNCIB-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.68
Rot. Bonds7

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

N-[2,4-difluoro-3-(5-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 146302396) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID146302396
Molecular FormulaC21H17F2N5O3S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC NameN-[2,4-difluoro-3-(5-pyrimidin-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(-c4ncccn4)cc23)c1F
InChIInChI=1S/C21H17F2N5O3S/c1-2-8-32(30,31)28-16-5-4-15(22)17(18(16)23)19(29)14-11-27-21-13(14)9-12(10-26-21)20-24-6-3-7-25-20/h3-7,9-11,28H,2,8H2,1H3,(H,26,27)
InChIKeyUZFLIKCOKGNCIB-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-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (CID 146302396) is N-[2,4-difluoro-3-(5-pyrimidin-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-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-pyrimidin-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(-c4ncccn4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(5-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is UZFLIKCOKGNCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c1-2-8-32(30,31)28-16-5-4-15(22)17(18(16)23)19(29)14-11-27-21-13(14)9-12(10-26-21)20-24-6-3-7-25-20/h3-7,9-11,28H,2,8H2,1H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-(5-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-(5-pyrimidin-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-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 146302396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).