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

C25H25BrFN7O — CID 21065939

IUPAC3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
SMILESO=C(NCc1cccc(F)c1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C25H25BrFN7O/c26-21-15-31-34-23(29-14-18-5-2-8-28-12-18)11-22(32-24(21)34)19-6-3-9-33(16-19)25(35)30-13-17-4-1-7-20(27)10-17/h1-2,4-5,7-8,10-12,15,19,29H,3,6,9,13-14,16H2,(H,30,35)
InChIKeyWRXLSARBFHRAIE-UHFFFAOYSA-N
MW538.43 g/mol
LogP4.73
Rot. Bonds6

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

3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 21065939) has the molecular formula C25H25BrFN7O and a molecular weight of 538.43 g/mol. Its IUPAC name is 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
PubChem CID21065939
Molecular FormulaC25H25BrFN7O
Molecular Weight538.43 g/mol
Exact Mass537.13
IUPAC Name3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
SMILESO=C(NCc1cccc(F)c1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C25H25BrFN7O/c26-21-15-31-34-23(29-14-18-5-2-8-28-12-18)11-22(32-24(21)34)19-6-3-9-33(16-19)25(35)30-13-17-4-1-7-20(27)10-17/h1-2,4-5,7-8,10-12,15,19,29H,3,6,9,13-14,16H2,(H,30,35)
InChIKeyWRXLSARBFHRAIE-UHFFFAOYSA-N
XLogP4.73
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 54.73
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-[(3-fluorophenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide (CID 21065939) is 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide is O=C(NCc1cccc(F)c1)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-[(3-fluorophenyl)methyl]piperidine-1-carboxamide?
The InChIKey is WRXLSARBFHRAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFN7O/c26-21-15-31-34-23(29-14-18-5-2-8-28-12-18)11-22(32-24(21)34)19-6-3-9-33(16-19)25(35)30-13-17-4-1-7-20(27)10-17/h1-2,4-5,7-8,10-12,15,19,29H,3,6,9,13-14,16H2,(H,30,35).
What are the key properties of 3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide?
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 538.43 g/mol, XLogP of 4.73, 6 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-[(3-fluorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 21065939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).