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

C25H25F2N5O3S — CID 58095338

IUPACN-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)c1F
InChIInChI=1S/C25H25F2N5O3S/c1-4-11-36(34,35)31-19-10-9-18(26)22(23(19)27)21(33)13-15-12-20-25(28-14-15)30-24(29-20)16-5-7-17(8-6-16)32(2)3/h5-10,12,14,31H,4,11,13H2,1-3H3,(H,28,29,30)
InChIKeyPVAYDAMYEPFONJ-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.55
Rot. Bonds9

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

N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58095338) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58095338
Molecular FormulaC25H25F2N5O3S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC NameN-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)c1F
InChIInChI=1S/C25H25F2N5O3S/c1-4-11-36(34,35)31-19-10-9-18(26)22(23(19)27)21(33)13-15-12-20-25(28-14-15)30-24(29-20)16-5-7-17(8-6-16)32(2)3/h5-10,12,14,31H,4,11,13H2,1-3H3,(H,28,29,30)
InChIKeyPVAYDAMYEPFONJ-UHFFFAOYSA-N
XLogP4.55
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58095338) is N-[3-[2-[2-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-[2-[4-(dimethylamino)phenyl]-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(-c4ccc(N(C)C)cc4)[nH]c3c2)c1F.
What is the InChIKey of N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is PVAYDAMYEPFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-4-11-36(34,35)31-19-10-9-18(26)22(23(19)27)21(33)13-15-12-20-25(28-14-15)30-24(29-20)16-5-7-17(8-6-16)32(2)3/h5-10,12,14,31H,4,11,13H2,1-3H3,(H,28,29,30).
What are the key properties of N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 513.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58095338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).