(2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide

C25H25FN4OS — CID 92689297

IUPAC(2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
SMILESCC[C@H](C(=O)Nc1c(C)cccc1C)n1c(SCc2cccc(F)c2)nc2cccnc21
InChIInChI=1S/C25H25FN4OS/c1-4-21(24(31)29-22-16(2)8-5-9-17(22)3)30-23-20(12-7-13-27-23)28-25(30)32-15-18-10-6-11-19(26)14-18/h5-14,21H,4,15H2,1-3H3,(H,29,31)/t21-/m1/s1
InChIKeyVAHWWYDMSCRLMJ-OAQYLSRUSA-N
MW448.57 g/mol
LogP6.07
Rot. Bonds7

About (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide

(2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide (PubChem CID 92689297) has the molecular formula C25H25FN4OS and a molecular weight of 448.57 g/mol. Its IUPAC name is (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
PubChem CID92689297
Molecular FormulaC25H25FN4OS
Molecular Weight448.57 g/mol
Exact Mass448.17
IUPAC Name(2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
SMILESCC[C@H](C(=O)Nc1c(C)cccc1C)n1c(SCc2cccc(F)c2)nc2cccnc21
InChIInChI=1S/C25H25FN4OS/c1-4-21(24(31)29-22-16(2)8-5-9-17(22)3)30-23-20(12-7-13-27-23)28-25(30)32-15-18-10-6-11-19(26)14-18/h5-14,21H,4,15H2,1-3H3,(H,29,31)/t21-/m1/s1
InChIKeyVAHWWYDMSCRLMJ-OAQYLSRUSA-N
XLogP6.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide with MolForge

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Related Compounds

2-[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
CID 20908611
N-(5-chloro-2-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 20908566
2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20908648
N-(3-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 6624879
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 98275193
N-(4-methylcyclohexyl)-2-[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide
CID 20908608
2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
CID 170711058
N-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
N-(3-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]butanamide
CID 20890739
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46275474
ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
CID 3643648

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide?
The IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide (CID 92689297) is (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide.
What is the SMILES notation for (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide?
The canonical SMILES for (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide is CC[C@H](C(=O)Nc1c(C)cccc1C)n1c(SCc2cccc(F)c2)nc2cccnc21.
What is the InChIKey of (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide?
The InChIKey is VAHWWYDMSCRLMJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25FN4OS/c1-4-21(24(31)29-22-16(2)8-5-9-17(22)3)30-23-20(12-7-13-27-23)28-25(30)32-15-18-10-6-11-19(26)14-18/h5-14,21H,4,15H2,1-3H3,(H,29,31)/t21-/m1/s1.
What are the key properties of (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide?
(2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide has a molecular weight of 448.57 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,6-dimethylphenyl)-2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]butanamide is sourced from PubChem (CID 92689297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).