N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C25H21F2N3O5S — CID 135248736

IUPACN-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)OCCO5)cc23)c1F
InChIInChI=1S/C25H21F2N3O5S/c1-2-9-36(32,33)30-19-5-4-18(26)22(23(19)27)24(31)17-13-29-25-16(17)10-15(12-28-25)14-3-6-20-21(11-14)35-8-7-34-20/h3-6,10-13,30H,2,7-9H2,1H3,(H,28,29)
InChIKeyRYKICAOJTYRHJP-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.66
Rot. Bonds7

About N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135248736) has the molecular formula C25H21F2N3O5S and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135248736
Molecular FormulaC25H21F2N3O5S
Molecular Weight513.52 g/mol
Exact Mass513.12
IUPAC NameN-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)OCCO5)cc23)c1F
InChIInChI=1S/C25H21F2N3O5S/c1-2-9-36(32,33)30-19-5-4-18(26)22(23(19)27)24(31)17-13-29-25-16(17)10-15(12-28-25)14-3-6-20-21(11-14)35-8-7-34-20/h3-6,10-13,30H,2,7-9H2,1H3,(H,28,29)
InChIKeyRYKICAOJTYRHJP-UHFFFAOYSA-N
XLogP4.66
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135248736) is N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)OCCO5)cc23)c1F.
What is the InChIKey of N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is RYKICAOJTYRHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O5S/c1-2-9-36(32,33)30-19-5-4-18(26)22(23(19)27)24(31)17-13-29-25-16(17)10-15(12-28-25)14-3-6-20-21(11-14)35-8-7-34-20/h3-6,10-13,30H,2,7-9H2,1H3,(H,28,29).
What are the key properties of N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 513.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135248736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).