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

C25H23BrF2N6O3 — CID 130323728

IUPAC4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-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(F)(F)C1
InChIInChI=1S/C25H23BrF2N6O3/c26-15-2-1-3-19-21(15)24(23(37)34(19)13-20(35)33-11-8-25(27,28)14-33)6-9-32(10-7-24)22(36)17-5-4-16-18(30-17)12-29-31-16/h1-5,12H,6-11,13-14H2,(H,29,31)
InChIKeyKCZXNJAGFOBAQR-UHFFFAOYSA-N
MW573.40 g/mol
LogP3.11
Rot. Bonds3

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

4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130323728) has the molecular formula C25H23BrF2N6O3 and a molecular weight of 573.40 g/mol. Its IUPAC name is 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-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-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130323728
Molecular FormulaC25H23BrF2N6O3
Molecular Weight573.40 g/mol
Exact Mass572.10
IUPAC Name4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-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(F)(F)C1
InChIInChI=1S/C25H23BrF2N6O3/c26-15-2-1-3-19-21(15)24(23(37)34(19)13-20(35)33-11-8-25(27,28)14-33)6-9-32(10-7-24)22(36)17-5-4-16-18(30-17)12-29-31-16/h1-5,12H,6-11,13-14H2,(H,29,31)
InChIKeyKCZXNJAGFOBAQR-UHFFFAOYSA-N
XLogP3.11
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.40
LogP ≤ 53.11
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-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-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-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130323728) is 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-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-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-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-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(F)(F)C1.
What is the InChIKey of 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is KCZXNJAGFOBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF2N6O3/c26-15-2-1-3-19-21(15)24(23(37)34(19)13-20(35)33-11-8-25(27,28)14-33)6-9-32(10-7-24)22(36)17-5-4-16-18(30-17)12-29-31-16/h1-5,12H,6-11,13-14H2,(H,29,31).
What are the key properties of 4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-bromo-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 573.40 g/mol, XLogP of 3.11, 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-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130323728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).