[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane

C27H28BrF3N6O — CID 143090695

About [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane (PubChem CID 143090695) has the molecular formula C27H28BrF3N6O and a molecular weight of 589.46 g/mol. Its IUPAC name is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane.

Molecular Properties

• Compound Name: [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane
• PubChem CID: 143090695
• Molecular Formula: C27H28BrF3N6O
• Molecular Weight: 589.46 g/mol
• Exact Mass: 588.15
• IUPAC Name: [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane
• SMILES: CC.O=C(c1ccccc1C(F)(F)F)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C25H22BrF3N6O.C2H6/c26-20-14-32-35-22(31-13-16-5-3-9-30-12-16)11-21(33-23(20)35)17-6-4-10-34(15-17)24(36)18-7-1-2-8-19(18)25(27,28)29;1-2/h1-3,5,7-9,11-12,14,17,31H,4,6,10,13,15H2;1-2H3
• InChIKey: PWBAYVQTLRAMAB-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.46
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane?

The IUPAC name of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane (CID 143090695) is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane.

What is the SMILES notation for [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane?

The canonical SMILES for [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane is CC.O=C(c1ccccc1C(F)(F)F)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]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane?

The InChIKey is PWBAYVQTLRAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N6O.C2H6/c26-20-14-32-35-22(31-13-16-5-3-9-30-12-16)11-21(33-23(20)35)17-6-4-10-34(15-17)24(36)18-7-1-2-8-19(18)25(27,28)29;1-2/h1-3,5,7-9,11-12,14,17,31H,4,6,10,13,15H2;1-2H3.

What are the key properties of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane?

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane has a molecular weight of 589.46 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 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]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane is sourced from PubChem (CID 143090695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).