N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide

C28H25F2N3O3 — CID 158149472

About N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide

N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide (PubChem CID 158149472) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide
• PubChem CID: 158149472
• Molecular Formula: C28H25F2N3O3
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide
• SMILES: COCC#CC1=Cc2cc(-c3ccc(CC(=O)Nc4cnc(OC)c(C(C)(F)F)c4)cc3)cnc2C1
• InChI: InChI=1S/C28H25F2N3O3/c1-28(29,30)24-15-23(17-32-27(24)36-3)33-26(34)13-18-6-8-20(9-7-18)22-14-21-11-19(5-4-10-35-2)12-25(21)31-16-22/h6-9,11,14-17H,10,12-13H2,1-3H3,(H,33,34)
• InChIKey: FUXPWOVVOBMCIT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide?

The IUPAC name of N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide (CID 158149472) is N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide.

What is the SMILES notation for N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide?

The canonical SMILES for N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide is COCC#CC1=Cc2cc(-c3ccc(CC(=O)Nc4cnc(OC)c(C(C)(F)F)c4)cc3)cnc2C1.

What is the InChIKey of N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide?

The InChIKey is FUXPWOVVOBMCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c1-28(29,30)24-15-23(17-32-27(24)36-3)33-26(34)13-18-6-8-20(9-7-18)22-14-21-11-19(5-4-10-35-2)12-25(21)31-16-22/h6-9,11,14-17H,10,12-13H2,1-3H3,(H,33,34).

What are the key properties of N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide?

N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide has a molecular weight of 489.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]-2-[4-[6-(3-methoxyprop-1-ynyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]acetamide is sourced from PubChem (CID 158149472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).