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

C24H19F2N5O3S — CID 58095358

IUPACN-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2nc3ncc(CC(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)cc3[nH]2)cc1
InChIInChI=1S/C24H19F2N5O3S/c1-3-10-35(33,34)31-18-9-8-17(25)21(22(18)26)20(32)12-14-11-19-24(28-13-14)30-23(29-19)15-4-6-16(27-2)7-5-15/h4-9,11,13,31H,3,10,12H2,1H3,(H,28,29,30)
InChIKeyWRKDFKRHVAPOPO-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.03
Rot. Bonds8

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

N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide (PubChem CID 58095358) has the molecular formula C24H19F2N5O3S and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide
PubChem CID58095358
Molecular FormulaC24H19F2N5O3S
Molecular Weight495.51 g/mol
Exact Mass495.12
IUPAC NameN-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2nc3ncc(CC(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)cc3[nH]2)cc1
InChIInChI=1S/C24H19F2N5O3S/c1-3-10-35(33,34)31-18-9-8-17(25)21(22(18)26)20(32)12-14-11-19-24(28-13-14)30-23(29-19)15-4-6-16(27-2)7-5-15/h4-9,11,13,31H,3,10,12H2,1H3,(H,28,29,30)
InChIKeyWRKDFKRHVAPOPO-UHFFFAOYSA-N
XLogP5.03
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide (CID 58095358) is N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide is [C-]#[N+]c1ccc(-c2nc3ncc(CC(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)cc3[nH]2)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide?
The InChIKey is WRKDFKRHVAPOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O3S/c1-3-10-35(33,34)31-18-9-8-17(25)21(22(18)26)20(32)12-14-11-19-24(28-13-14)30-23(29-19)15-4-6-16(27-2)7-5-15/h4-9,11,13,31H,3,10,12H2,1H3,(H,28,29,30).
What are the key properties of N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide has a molecular weight of 495.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-[2-(4-isocyanophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58095358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).