1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C27H24BrClF3N5O — CID 59511659

About 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 59511659) has the molecular formula C27H24BrClF3N5O and a molecular weight of 606.87 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 59511659
• Molecular Formula: C27H24BrClF3N5O
• Molecular Weight: 606.87 g/mol
• Exact Mass: 605.08
• IUPAC Name: 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• SMILES: O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C27H24BrClF3N5O/c28-21-15-34-37-24(13-23(35-26(21)37)20-5-1-2-6-22(20)29)33-14-18-4-3-11-36(16-18)25(38)12-17-7-9-19(10-8-17)27(30,31)32/h1-2,5-10,13,15,18,33H,3-4,11-12,14,16H2
• InChIKey: QXMQIHORXIDSQS-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.87
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 59511659) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.

What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?

The InChIKey is QXMQIHORXIDSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClF3N5O/c28-21-15-34-37-24(13-23(35-26(21)37)20-5-1-2-6-22(20)29)33-14-18-4-3-11-36(16-18)25(38)12-17-7-9-19(10-8-17)27(30,31)32/h1-2,5-10,13,15,18,33H,3-4,11-12,14,16H2.

What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 606.87 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 59511659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).