3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

C22H16ClF2N3O5S — CID 59309779

IUPAC3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCC(C)(c1c(F)cccc1F)S(=O)(=O)c1ccc(Cl)c(-n2c(=O)[nH]c3ccc(C(=O)O)nc32)c1
InChIInChI=1S/C22H16ClF2N3O5S/c1-22(2,18-13(24)4-3-5-14(18)25)34(32,33)11-6-7-12(23)17(10-11)28-19-15(27-21(28)31)8-9-16(26-19)20(29)30/h3-10H,1-2H3,(H,27,31)(H,29,30)
InChIKeyTTYCVKJNQPTRAX-UHFFFAOYSA-N
MW507.90 g/mol
LogP4.05
Rot. Bonds5

About 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 59309779) has the molecular formula C22H16ClF2N3O5S and a molecular weight of 507.90 g/mol. Its IUPAC name is 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID59309779
Molecular FormulaC22H16ClF2N3O5S
Molecular Weight507.90 g/mol
Exact Mass507.05
IUPAC Name3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCC(C)(c1c(F)cccc1F)S(=O)(=O)c1ccc(Cl)c(-n2c(=O)[nH]c3ccc(C(=O)O)nc32)c1
InChIInChI=1S/C22H16ClF2N3O5S/c1-22(2,18-13(24)4-3-5-14(18)25)34(32,33)11-6-7-12(23)17(10-11)28-19-15(27-21(28)31)8-9-16(26-19)20(29)30/h3-10H,1-2H3,(H,27,31)(H,29,30)
InChIKeyTTYCVKJNQPTRAX-UHFFFAOYSA-N
XLogP4.05
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (CID 59309779) is 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is CC(C)(c1c(F)cccc1F)S(=O)(=O)c1ccc(Cl)c(-n2c(=O)[nH]c3ccc(C(=O)O)nc32)c1.
What is the InChIKey of 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is TTYCVKJNQPTRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O5S/c1-22(2,18-13(24)4-3-5-14(18)25)34(32,33)11-6-7-12(23)17(10-11)28-19-15(27-21(28)31)8-9-16(26-19)20(29)30/h3-10H,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?
3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 507.90 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 59309779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).