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

C26H24BrF3N6O3 — CID 130302076

IUPAC4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c(Br)cccc21)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C26H24BrF3N6O3/c27-16-2-1-3-20-22(16)25(24(39)36(20)14-21(37)35-9-6-15(13-35)26(28,29)30)7-10-34(11-8-25)23(38)18-5-4-17-19(32-18)12-31-33-17/h1-5,12,15H,6-11,13-14H2,(H,31,33)
InChIKeyDLYVPVQFAVWNEA-UHFFFAOYSA-N
MW605.42 g/mol
LogP3.65
Rot. Bonds3

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

4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130302076) has the molecular formula C26H24BrF3N6O3 and a molecular weight of 605.42 g/mol. Its IUPAC name is 4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130302076
Molecular FormulaC26H24BrF3N6O3
Molecular Weight605.42 g/mol
Exact Mass604.10
IUPAC Name4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c(Br)cccc21)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C26H24BrF3N6O3/c27-16-2-1-3-20-22(16)25(24(39)36(20)14-21(37)35-9-6-15(13-35)26(28,29)30)7-10-34(11-8-25)23(38)18-5-4-17-19(32-18)12-31-33-17/h1-5,12,15H,6-11,13-14H2,(H,31,33)
InChIKeyDLYVPVQFAVWNEA-UHFFFAOYSA-N
XLogP3.65
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-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-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130302076) is 4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-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-[3-(trifluoromethyl)pyrrolidin-1-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-[3-(trifluoromethyl)pyrrolidin-1-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)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is DLYVPVQFAVWNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF3N6O3/c27-16-2-1-3-20-22(16)25(24(39)36(20)14-21(37)35-9-6-15(13-35)26(28,29)30)7-10-34(11-8-25)23(38)18-5-4-17-19(32-18)12-31-33-17/h1-5,12,15H,6-11,13-14H2,(H,31,33).
What are the key properties of 4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 605.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130302076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).