1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C26H22ClF6N7O5 — CID 87999919

About 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87999919) has the molecular formula C26H22ClF6N7O5 and a molecular weight of 661.95 g/mol. Its IUPAC name is 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87999919
• Molecular Formula: C26H22ClF6N7O5
• Molecular Weight: 661.95 g/mol
• Exact Mass: 661.13
• IUPAC Name: 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N1CCN(c2ccc(-c3[nH]c4ncc(Cl)cc4c3-c3cncnc3)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H20ClN7O.2C2HF3O2/c1-14(31)29-4-6-30(7-5-29)19-3-2-15(11-26-19)21-20(16-9-24-13-25-10-16)18-8-17(23)12-27-22(18)28-21;2*3-2(4,5)1(6)7/h2-3,8-13H,4-7H2,1H3,(H,27,28);2*(H,6,7)
• InChIKey: HACCWESUZTXOBL-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 165.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.95
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 87999919) is 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CCN(c2ccc(-c3[nH]c4ncc(Cl)cc4c3-c3cncnc3)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HACCWESUZTXOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O.2C2HF3O2/c1-14(31)29-4-6-30(7-5-29)19-3-2-15(11-26-19)21-20(16-9-24-13-25-10-16)18-8-17(23)12-27-22(18)28-21;2*3-2(4,5)1(6)7/h2-3,8-13H,4-7H2,1H3,(H,27,28);2*(H,6,7).

What are the key properties of 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 661.95 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87999919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).