N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

C25H22F3N3O3 — CID 158140478

About N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 158140478) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 158140478
• Molecular Formula: C25H22F3N3O3
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.16
• IUPAC Name: N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
• SMILES: CC(F)(F)c1cncc(CC(=O)Cc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1
• InChI: InChI=1S/C25H22F3N3O3/c1-25(27,28)18-8-16(13-29-14-18)10-19(32)9-15-2-5-22(21(26)11-15)34-20-6-7-30-23(12-20)31-24(33)17-3-4-17/h2,5-8,11-14,17H,3-4,9-10H2,1H3,(H,30,31,33)
• InChIKey: FTWJSIUPOPVHIK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 158140478) is N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is CC(F)(F)c1cncc(CC(=O)Cc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1.

What is the InChIKey of N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is FTWJSIUPOPVHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-25(27,28)18-8-16(13-29-14-18)10-19(32)9-15-2-5-22(21(26)11-15)34-20-6-7-30-23(12-20)31-24(33)17-3-4-17/h2,5-8,11-14,17H,3-4,9-10H2,1H3,(H,30,31,33).

What are the key properties of N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 469.46 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 158140478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).