3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C23H18F3N9O2 — CID 66597649

About 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 66597649) has the molecular formula C23H18F3N9O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 66597649
• Molecular Formula: C23H18F3N9O2
• Molecular Weight: 509.45 g/mol
• Exact Mass: 509.15
• IUPAC Name: 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2cncc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H17N9.C2HF3O2/c1-29-11-16(9-27-29)14-6-15(8-23-7-14)19(2-4-22)30-12-17(10-28-30)20-18-3-5-24-21(18)26-13-25-20;3-2(4,5)1(6)7/h3,5-13,19H,2H2,1H3,(H,24,25,26);(H,6,7)
• InChIKey: OCARCEOYKJRNNC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 151.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 66597649) is 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is Cn1cc(-c2cncc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?

The InChIKey is OCARCEOYKJRNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9.C2HF3O2/c1-29-11-16(9-27-29)14-6-15(8-23-7-14)19(2-4-22)30-12-17(10-28-30)20-18-3-5-24-21(18)26-13-25-20;3-2(4,5)1(6)7/h3,5-13,19H,2H2,1H3,(H,24,25,26);(H,6,7).

What are the key properties of 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?

3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 509.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).