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

C25H22BrF3N6O — CID 21065902

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

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 21065902) has the molecular formula C25H22BrF3N6O and a molecular weight of 559.39 g/mol. Its IUPAC name is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
• PubChem CID: 21065902
• Molecular Formula: C25H22BrF3N6O
• Molecular Weight: 559.39 g/mol
• Exact Mass: 558.10
• IUPAC Name: [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
• SMILES: O=C(c1cccc(C(F)(F)F)c1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C25H22BrF3N6O/c26-20-14-32-35-22(31-13-16-4-2-8-30-12-16)11-21(33-23(20)35)18-6-3-9-34(15-18)24(36)17-5-1-7-19(10-17)25(27,28)29/h1-2,4-5,7-8,10-12,14,18,31H,3,6,9,13,15H2
• InChIKey: QRJVNKXJNBOWGT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.39
LogP ≤ 5	5.54
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]-[3-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 21065902) is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)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]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?

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

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

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 559.39 g/mol, XLogP of 5.54, 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]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 21065902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).