N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide

C27H29FN4O2 — CID 118060081

About N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide

N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide (PubChem CID 118060081) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide
• PubChem CID: 118060081
• Molecular Formula: C27H29FN4O2
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.23
• IUPAC Name: N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1
• InChI: InChI=1S/C27H29FN4O2/c1-17-25(18(2)34-31-17)21-13-24-26(29-14-21)23(20-7-9-22(10-8-20)30-19(3)33)15-32(24)16-27(28)11-5-4-6-12-27/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,30,33)
• InChIKey: JLCJLYUPLPTEHM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide?

The IUPAC name of N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide (CID 118060081) is N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cn(CC3(F)CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.

What is the InChIKey of N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide?

The InChIKey is JLCJLYUPLPTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-17-25(18(2)34-31-17)21-13-24-26(29-14-21)23(20-7-9-22(10-8-20)30-19(3)33)15-32(24)16-27(28)11-5-4-6-12-27/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,30,33).

What are the key properties of N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide?

N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide has a molecular weight of 460.55 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide is sourced from PubChem (CID 118060081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).