1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one

C20H18BrFN4O — CID 168943918

IUPAC1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one
SMILESCc1nc(N2CCC3(CC2)Cc2cc(F)ccc2C3=O)c2ccnn2c1Br
InChIInChI=1S/C20H18BrFN4O/c1-12-18(21)26-16(4-7-23-26)19(24-12)25-8-5-20(6-9-25)11-13-10-14(22)2-3-15(13)17(20)27/h2-4,7,10H,5-6,8-9,11H2,1H3
InChIKeyQMPAHZBESAVVGI-UHFFFAOYSA-N
MW429.29 g/mol
LogP3.96
Rot. Bonds1

About 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one

1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one (PubChem CID 168943918) has the molecular formula C20H18BrFN4O and a molecular weight of 429.29 g/mol. Its IUPAC name is 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one
PubChem CID168943918
Molecular FormulaC20H18BrFN4O
Molecular Weight429.29 g/mol
Exact Mass428.06
IUPAC Name1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one
SMILESCc1nc(N2CCC3(CC2)Cc2cc(F)ccc2C3=O)c2ccnn2c1Br
InChIInChI=1S/C20H18BrFN4O/c1-12-18(21)26-16(4-7-23-26)19(24-12)25-8-5-20(6-9-25)11-13-10-14(22)2-3-15(13)17(20)27/h2-4,7,10H,5-6,8-9,11H2,1H3
InChIKeyQMPAHZBESAVVGI-UHFFFAOYSA-N
XLogP3.96
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one?
The IUPAC name of 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one (CID 168943918) is 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one?
The canonical SMILES for 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one is Cc1nc(N2CCC3(CC2)Cc2cc(F)ccc2C3=O)c2ccnn2c1Br.
What is the InChIKey of 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one?
The InChIKey is QMPAHZBESAVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O/c1-12-18(21)26-16(4-7-23-26)19(24-12)25-8-5-20(6-9-25)11-13-10-14(22)2-3-15(13)17(20)27/h2-4,7,10H,5-6,8-9,11H2,1H3.
What are the key properties of 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one?
1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one has a molecular weight of 429.29 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-5-fluorospiro[3H-indene-2,4'-piperidine]-1-one is sourced from PubChem (CID 168943918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).