N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide

C22H18F2N6 — CID 151352562

About N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide

N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide (PubChem CID 151352562) has the molecular formula C22H18F2N6 and a molecular weight of 404.42 g/mol. Its IUPAC name is N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide
• PubChem CID: 151352562
• Molecular Formula: C22H18F2N6
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.16
• IUPAC Name: N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide
• SMILES: C=Cc1ccnc2c(-c3cccc(C(F)F)n3)c(-c3ccnc(/N=C(\C)N)c3)[nH]c12
• InChI: InChI=1S/C22H18F2N6/c1-3-13-7-10-27-21-18(15-5-4-6-16(29-15)22(23)24)19(30-20(13)21)14-8-9-26-17(11-14)28-12(2)25/h3-11,22,30H,1H2,2H3,(H2,25,26,28)
• InChIKey: OMUBKGYLVWLSSU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 92.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide?

The IUPAC name of N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide (CID 151352562) is N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide.

What is the SMILES notation for N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide?

The canonical SMILES for N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide is C=Cc1ccnc2c(-c3cccc(C(F)F)n3)c(-c3ccnc(/N=C(\C)N)c3)[nH]c12.

What is the InChIKey of N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide?

The InChIKey is OMUBKGYLVWLSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6/c1-3-13-7-10-27-21-18(15-5-4-6-16(29-15)22(23)24)19(30-20(13)21)14-8-9-26-17(11-14)28-12(2)25/h3-11,22,30H,1H2,2H3,(H2,25,26,28).

What are the key properties of N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide?

N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide has a molecular weight of 404.42 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide is sourced from PubChem (CID 151352562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).