3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide

C26H19F3N8O — CID 151743248

About 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide (PubChem CID 151743248) has the molecular formula C26H19F3N8O and a molecular weight of 516.49 g/mol. Its IUPAC name is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide
• PubChem CID: 151743248
• Molecular Formula: C26H19F3N8O
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.16
• IUPAC Name: 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide
• SMILES: N#CCC(c1cccc(/C(N)=N/c2ccc(OC(F)(F)F)cc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C26H19F3N8O/c27-26(28,29)38-20-6-4-19(5-7-20)36-24(31)17-3-1-2-16(12-17)22(8-10-30)37-14-18(13-35-37)23-21-9-11-32-25(21)34-15-33-23/h1-7,9,11-15,22H,8H2,(H2,31,36)(H,32,33,34)
• InChIKey: RMYWQSUVIXBJLT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 130.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide?

The IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide (CID 151743248) is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide.

What is the SMILES notation for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide?

The canonical SMILES for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide is N#CCC(c1cccc(/C(N)=N/c2ccc(OC(F)(F)F)cc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide?

The InChIKey is RMYWQSUVIXBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N8O/c27-26(28,29)38-20-6-4-19(5-7-20)36-24(31)17-3-1-2-16(12-17)22(8-10-30)37-14-18(13-35-37)23-21-9-11-32-25(21)34-15-33-23/h1-7,9,11-15,22H,8H2,(H2,31,36)(H,32,33,34).

What are the key properties of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide?

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide has a molecular weight of 516.49 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide is sourced from PubChem (CID 151743248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).