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

C24H22BrF2N7O — CID 21066176

IUPAC4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C24H22BrF2N7O/c25-18-14-30-34-22(29-13-15-2-1-7-28-12-15)11-21(32-23(18)34)16-5-8-33(9-6-16)24(35)31-17-3-4-19(26)20(27)10-17/h1-4,7,10-12,14,16,29H,5-6,8-9,13H2,(H,31,35)
InChIKeyPFRAJHAMLBHDCY-UHFFFAOYSA-N
MW542.39 g/mol
LogP5.19
Rot. Bonds5

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

4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide (PubChem CID 21066176) has the molecular formula C24H22BrF2N7O and a molecular weight of 542.39 g/mol. Its IUPAC name is 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
PubChem CID21066176
Molecular FormulaC24H22BrF2N7O
Molecular Weight542.39 g/mol
Exact Mass541.10
IUPAC Name4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C24H22BrF2N7O/c25-18-14-30-34-22(29-13-15-2-1-7-28-12-15)11-21(32-23(18)34)16-5-8-33(9-6-16)24(35)31-17-3-4-19(26)20(27)10-17/h1-4,7,10-12,14,16,29H,5-6,8-9,13H2,(H,31,35)
InChIKeyPFRAJHAMLBHDCY-UHFFFAOYSA-N
XLogP5.19
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide (CID 21066176) is 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is PFRAJHAMLBHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2N7O/c25-18-14-30-34-22(29-13-15-2-1-7-28-12-15)11-21(32-23(18)34)16-5-8-33(9-6-16)24(35)31-17-3-4-19(26)20(27)10-17/h1-4,7,10-12,14,16,29H,5-6,8-9,13H2,(H,31,35).
What are the key properties of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 542.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 21066176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).