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

C27H26BrF2N5O3 — CID 130323589

IUPAC4-bromo-1-[2-(4,4-difluoropiperidin-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)CC1
InChIInChI=1S/C27H26BrF2N5O3/c28-19-2-1-3-21-23(19)26(25(38)35(21)16-22(36)33-12-8-27(29,30)9-13-33)6-10-34(11-7-26)24(37)17-4-5-20-18(14-17)15-31-32-20/h1-5,14-15H,6-13,16H2,(H,31,32)
InChIKeySTVBWYUWZMGQFZ-UHFFFAOYSA-N
MW586.44 g/mol
LogP4.10
Rot. Bonds3

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

4-bromo-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130323589) has the molecular formula C27H26BrF2N5O3 and a molecular weight of 586.44 g/mol. Its IUPAC name is 4-bromo-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-bromo-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130323589
Molecular FormulaC27H26BrF2N5O3
Molecular Weight586.44 g/mol
Exact Mass585.12
IUPAC Name4-bromo-1-[2-(4,4-difluoropiperidin-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)CC1
InChIInChI=1S/C27H26BrF2N5O3/c28-19-2-1-3-21-23(19)26(25(38)35(21)16-22(36)33-12-8-27(29,30)9-13-33)6-10-34(11-7-26)24(37)17-4-5-20-18(14-17)15-31-32-20/h1-5,14-15H,6-13,16H2,(H,31,32)
InChIKeySTVBWYUWZMGQFZ-UHFFFAOYSA-N
XLogP4.10
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.44
LogP ≤ 54.10
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-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-bromo-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130323589) is 4-bromo-1-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-bromo-1-[2-(4,4-difluoropiperidin-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)CC1.
What is the InChIKey of 4-bromo-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is STVBWYUWZMGQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrF2N5O3/c28-19-2-1-3-21-23(19)26(25(38)35(21)16-22(36)33-12-8-27(29,30)9-13-33)6-10-34(11-7-26)24(37)17-4-5-20-18(14-17)15-31-32-20/h1-5,14-15H,6-13,16H2,(H,31,32).
What are the key properties of 4-bromo-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-bromo-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 586.44 g/mol, XLogP of 4.10, 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-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130323589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).