N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

C24H20F4N4O3S — CID 58095337

IUPACN-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3nc(Cc4cc(F)cc(F)c4)[nH]c3c2)c1F
InChIInChI=1S/C24H20F4N4O3S/c1-2-5-36(34,35)32-18-4-3-17(27)22(23(18)28)20(33)9-14-8-19-24(29-12-14)31-21(30-19)10-13-6-15(25)11-16(26)7-13/h3-4,6-8,11-12,32H,2,5,9-10H2,1H3,(H,29,30,31)
InChIKeyXWXBOXPCDHHNLA-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.68
Rot. Bonds9

About N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58095337) has the molecular formula C24H20F4N4O3S and a molecular weight of 520.51 g/mol. Its IUPAC name is N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58095337
Molecular FormulaC24H20F4N4O3S
Molecular Weight520.51 g/mol
Exact Mass520.12
IUPAC NameN-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3nc(Cc4cc(F)cc(F)c4)[nH]c3c2)c1F
InChIInChI=1S/C24H20F4N4O3S/c1-2-5-36(34,35)32-18-4-3-17(27)22(23(18)28)20(33)9-14-8-19-24(29-12-14)31-21(30-19)10-13-6-15(25)11-16(26)7-13/h3-4,6-8,11-12,32H,2,5,9-10H2,1H3,(H,29,30,31)
InChIKeyXWXBOXPCDHHNLA-UHFFFAOYSA-N
XLogP4.68
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58095337) is N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3nc(Cc4cc(F)cc(F)c4)[nH]c3c2)c1F.
What is the InChIKey of N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is XWXBOXPCDHHNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3S/c1-2-5-36(34,35)32-18-4-3-17(27)22(23(18)28)20(33)9-14-8-19-24(29-12-14)31-21(30-19)10-13-6-15(25)11-16(26)7-13/h3-4,6-8,11-12,32H,2,5,9-10H2,1H3,(H,29,30,31).
What are the key properties of N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 520.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[(3,5-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58095337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).