4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C26H24BrF2N5O3 — CID 130323548

IUPAC4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(F)(F)C1
InChIInChI=1S/C26H24BrF2N5O3/c27-18-2-1-3-20-22(18)25(24(37)34(20)14-21(35)33-11-8-26(28,29)15-33)6-9-32(10-7-25)23(36)16-4-5-19-17(12-16)13-30-31-19/h1-5,12-13H,6-11,14-15H2,(H,30,31)
InChIKeyOXXPJLNNPBITEH-UHFFFAOYSA-N
MW572.41 g/mol
LogP3.71
Rot. Bonds3

About 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130323548) has the molecular formula C26H24BrF2N5O3 and a molecular weight of 572.41 g/mol. Its IUPAC name is 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130323548
Molecular FormulaC26H24BrF2N5O3
Molecular Weight572.41 g/mol
Exact Mass571.10
IUPAC Name4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(F)(F)C1
InChIInChI=1S/C26H24BrF2N5O3/c27-18-2-1-3-20-22(18)25(24(37)34(20)14-21(35)33-11-8-26(28,29)15-33)6-9-32(10-7-25)23(36)16-4-5-19-17(12-16)13-30-31-19/h1-5,12-13H,6-11,14-15H2,(H,30,31)
InChIKeyOXXPJLNNPBITEH-UHFFFAOYSA-N
XLogP3.71
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130323548) is 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(F)(F)C1.
What is the InChIKey of 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is OXXPJLNNPBITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF2N5O3/c27-18-2-1-3-20-22(18)25(24(37)34(20)14-21(35)33-11-8-26(28,29)15-33)6-9-32(10-7-25)23(36)16-4-5-19-17(12-16)13-30-31-19/h1-5,12-13H,6-11,14-15H2,(H,30,31).
What are the key properties of 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 572.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130323548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).