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

C24H23FN4OS — CID 170711065

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C24H23FN4OS/c1-3-21(23(30)26-19-8-5-4-7-16(19)2)29-14-6-9-20-22(29)28-24(27-20)31-15-17-10-12-18(25)13-11-17/h4-14,21H,3,15H2,1-2H3,(H,26,30)
InChIKeyNMRKTOGTCSDEDK-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.71
Rot. Bonds7

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

2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide (PubChem CID 170711065) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
PubChem CID170711065
Molecular FormulaC24H23FN4OS
Molecular Weight434.54 g/mol
Exact Mass434.16
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIInChI=1S/C24H23FN4OS/c1-3-21(23(30)26-19-8-5-4-7-16(19)2)29-14-6-9-20-22(29)28-24(27-20)31-15-17-10-12-18(25)13-11-17/h4-14,21H,3,15H2,1-2H3,(H,26,30)
InChIKeyNMRKTOGTCSDEDK-UHFFFAOYSA-N
XLogP5.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide (CID 170711065) is 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide is CCC(C(=O)Nc1ccccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide?
The InChIKey is NMRKTOGTCSDEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4OS/c1-3-21(23(30)26-19-8-5-4-7-16(19)2)29-14-6-9-20-22(29)28-24(27-20)31-15-17-10-12-18(25)13-11-17/h4-14,21H,3,15H2,1-2H3,(H,26,30).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide has a molecular weight of 434.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 170711065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).