N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide

C26H25FN6OS — CID 170711062

About N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide

N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide (PubChem CID 170711062) has the molecular formula C26H25FN6OS and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide
• PubChem CID: 170711062
• Molecular Formula: C26H25FN6OS
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.18
• IUPAC Name: N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide
• SMILES: Cc1ccc(NC2C=NC2)cc1NC(=O)C(C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
• InChI: InChI=1S/C26H25FN6OS/c1-16-5-10-20(29-21-13-28-14-21)12-23(16)30-25(34)17(2)33-11-3-4-22-24(33)32-26(31-22)35-15-18-6-8-19(27)9-7-18/h3-13,17,21,29H,14-15H2,1-2H3,(H,30,34)
• InChIKey: HUMKWXYJRNAECJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide?

The IUPAC name of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide (CID 170711062) is N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide.

What is the SMILES notation for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide?

The canonical SMILES for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide is Cc1ccc(NC2C=NC2)cc1NC(=O)C(C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2.

What is the InChIKey of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide?

The InChIKey is HUMKWXYJRNAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6OS/c1-16-5-10-20(29-21-13-28-14-21)12-23(16)30-25(34)17(2)33-11-3-4-22-24(33)32-26(31-22)35-15-18-6-8-19(27)9-7-18/h3-13,17,21,29H,14-15H2,1-2H3,(H,30,34).

What are the key properties of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide?

N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide has a molecular weight of 488.59 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide is sourced from PubChem (CID 170711062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).