4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C26H24BrF3N6O4 — CID 130323576

About 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130323576) has the molecular formula C26H24BrF3N6O4 and a molecular weight of 621.41 g/mol. Its IUPAC name is 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 130323576
• Molecular Formula: C26H24BrF3N6O4
• Molecular Weight: 621.41 g/mol
• Exact Mass: 620.10
• IUPAC Name: 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c(Br)cccc21)N1CCOC(C(F)(F)F)C1
• InChI: InChI=1S/C26H24BrF3N6O4/c27-15-2-1-3-19-22(15)25(24(39)36(19)14-21(37)35-10-11-40-20(13-35)26(28,29)30)6-8-34(9-7-25)23(38)17-5-4-16-18(32-17)12-31-33-16/h1-5,12,20H,6-11,13-14H2,(H,31,33)
• InChIKey: VWALHUBUHCVJGZ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.41
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130323576) is 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c(Br)cccc21)N1CCOC(C(F)(F)F)C1.

What is the InChIKey of 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is VWALHUBUHCVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF3N6O4/c27-15-2-1-3-19-22(15)25(24(39)36(19)14-21(37)35-10-11-40-20(13-35)26(28,29)30)6-8-34(9-7-25)23(38)17-5-4-16-18(32-17)12-31-33-16/h1-5,12,20H,6-11,13-14H2,(H,31,33).

What are the key properties of 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 621.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130323576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).