3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide

C24H23BrFN7O — CID 21065944

IUPAC3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C24H23BrFN7O/c25-20-14-29-33-22(28-13-16-3-1-9-27-12-16)11-21(31-23(20)33)17-4-2-10-32(15-17)24(34)30-19-7-5-18(26)6-8-19/h1,3,5-9,11-12,14,17,28H,2,4,10,13,15H2,(H,30,34)
InChIKeyREKJXTCTILUWRK-UHFFFAOYSA-N
MW524.40 g/mol
LogP5.05
Rot. Bonds5

About 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide

3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 21065944) has the molecular formula C24H23BrFN7O and a molecular weight of 524.40 g/mol. Its IUPAC name is 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID21065944
Molecular FormulaC24H23BrFN7O
Molecular Weight524.40 g/mol
Exact Mass523.11
IUPAC Name3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C24H23BrFN7O/c25-20-14-29-33-22(28-13-16-3-1-9-27-12-16)11-21(31-23(20)33)17-4-2-10-32(15-17)24(34)30-19-7-5-18(26)6-8-19/h1,3,5-9,11-12,14,17,28H,2,4,10,13,15H2,(H,30,34)
InChIKeyREKJXTCTILUWRK-UHFFFAOYSA-N
XLogP5.05
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 21065944) is 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is REKJXTCTILUWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN7O/c25-20-14-29-33-22(28-13-16-3-1-9-27-12-16)11-21(31-23(20)33)17-4-2-10-32(15-17)24(34)30-19-7-5-18(26)6-8-19/h1,3,5-9,11-12,14,17,28H,2,4,10,13,15H2,(H,30,34).
What are the key properties of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 524.40 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 21065944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).