3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C16H17FN7P — CID 91140353

About 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 91140353) has the molecular formula C16H17FN7P and a molecular weight of 357.33 g/mol. Its IUPAC name is 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• PubChem CID: 91140353
• Molecular Formula: C16H17FN7P
• Molecular Weight: 357.33 g/mol
• Exact Mass: 357.13
• IUPAC Name: 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• SMILES: N#CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(F)CCN(P)C1
• InChI: InChI=1S/C16H17FN7P/c17-16(3-6-23(25)9-16)13(1-4-18)24-8-11(7-22-24)14-12-2-5-19-15(12)21-10-20-14/h2,5,7-8,10,13H,1,3,6,9,25H2,(H,19,20,21)
• InChIKey: MCPAUQNQBYPYFP-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.33
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 91140353) is 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(F)CCN(P)C1.

What is the InChIKey of 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

The InChIKey is MCPAUQNQBYPYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN7P/c17-16(3-6-23(25)9-16)13(1-4-18)24-8-11(7-22-24)14-12-2-5-19-15(12)21-10-20-14/h2,5,7-8,10,13H,1,3,6,9,25H2,(H,19,20,21).

What are the key properties of 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?

3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 357.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 91140353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).