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

C22H16ClF6N5O6 — CID 87998802

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

2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87998802) has the molecular formula C22H16ClF6N5O6 and a molecular weight of 595.84 g/mol. Its IUPAC name is 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87998802
• Molecular Formula: C22H16ClF6N5O6
• Molecular Weight: 595.84 g/mol
• Exact Mass: 595.07
• IUPAC Name: 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCOc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cncnc2)cn1
• InChI: InChI=1S/C18H14ClN5O2.2C2HF3O2/c19-13-5-14-16(12-6-20-10-21-7-12)17(24-18(14)23-9-13)11-1-2-15(22-8-11)26-4-3-25;2*3-2(4,5)1(6)7/h1-2,5-10,25H,3-4H2,(H,23,24);2*(H,6,7)
• InChIKey: MTNYCIQYRWTMEL-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 171.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.84
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 87998802) is 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCOc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cncnc2)cn1.

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

The InChIKey is MTNYCIQYRWTMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2.2C2HF3O2/c19-13-5-14-16(12-6-20-10-21-7-12)17(24-18(14)23-9-13)11-1-2-15(22-8-11)26-4-3-25;2*3-2(4,5)1(6)7/h1-2,5-10,25H,3-4H2,(H,23,24);2*(H,6,7).

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

2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.84 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87998802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).