4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid

C25H23F4N9O3 — CID 67272785

About 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid

4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 67272785) has the molecular formula C25H23F4N9O3 and a molecular weight of 573.51 g/mol. Its IUPAC name is 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 67272785
• Molecular Formula: C25H23F4N9O3
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.19
• IUPAC Name: 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid
• SMILES: N#CCC(CN1CCN(C(=O)c2ccc(F)cn2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22FN9O.C2HF3O2/c24-17-1-2-20(27-12-17)23(34)32-9-7-31(8-10-32)14-18(3-5-25)33-13-16(11-30-33)21-19-4-6-26-22(19)29-15-28-21;3-2(4,5)1(6)7/h1-2,4,6,11-13,15,18H,3,7-10,14H2,(H,26,28,29);(H,6,7)
• InChIKey: OBMQZPVXNFXDRD-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 156.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid (CID 67272785) is 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid is N#CCC(CN1CCN(C(=O)c2ccc(F)cn2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid?

The InChIKey is OBMQZPVXNFXDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9O.C2HF3O2/c24-17-1-2-20(27-12-17)23(34)32-9-7-31(8-10-32)14-18(3-5-25)33-13-16(11-30-33)21-19-4-6-26-22(19)29-15-28-21;3-2(4,5)1(6)7/h1-2,4,6,11-13,15,18H,3,7-10,14H2,(H,26,28,29);(H,6,7).

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

4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 573.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67272785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).