2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide

C24H22F2N4OS — CID 170711012

IUPAC2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C24H22F2N4OS/c1-3-21(23(31)27-19-7-5-4-6-15(19)2)30-13-18(26)12-20-22(30)29-24(28-20)32-14-16-8-10-17(25)11-9-16/h4-13,21H,3,14H2,1-2H3,(H,27,31)
InChIKeyBTGKFKYLDHABSO-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.85
Rot. Bonds7

About 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide

2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide (PubChem CID 170711012) has the molecular formula C24H22F2N4OS and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
PubChem CID170711012
Molecular FormulaC24H22F2N4OS
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Name2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C24H22F2N4OS/c1-3-21(23(31)27-19-7-5-4-6-15(19)2)30-13-18(26)12-20-22(30)29-24(28-20)32-14-16-8-10-17(25)11-9-16/h4-13,21H,3,14H2,1-2H3,(H,27,31)
InChIKeyBTGKFKYLDHABSO-UHFFFAOYSA-N
XLogP5.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide (CID 170711012) is 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide is CCC(C(=O)Nc1ccccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2.
What is the InChIKey of 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide?
The InChIKey is BTGKFKYLDHABSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4OS/c1-3-21(23(31)27-19-7-5-4-6-15(19)2)30-13-18(26)12-20-22(30)29-24(28-20)32-14-16-8-10-17(25)11-9-16/h4-13,21H,3,14H2,1-2H3,(H,27,31).
What are the key properties of 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide?
2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide has a molecular weight of 452.53 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 170711012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).