3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C26H23BrClF3N6O — CID 21066002

About 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 21066002) has the molecular formula C26H23BrClF3N6O and a molecular weight of 607.86 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• PubChem CID: 21066002
• Molecular Formula: C26H23BrClF3N6O
• Molecular Weight: 607.86 g/mol
• Exact Mass: 606.08
• IUPAC Name: 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• SMILES: O=C(Nc1ccccc1C(F)(F)F)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C26H23BrClF3N6O/c27-19-14-33-37-23(12-22(34-24(19)37)17-7-1-3-9-20(17)28)32-13-16-6-5-11-36(15-16)25(38)35-21-10-4-2-8-18(21)26(29,30)31/h1-4,7-10,12,14,16,32H,5-6,11,13,15H2,(H,35,38)
• InChIKey: IWXQCDRIAILZBI-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.86
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 21066002) is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

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

The canonical SMILES for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.

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

The InChIKey is IWXQCDRIAILZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClF3N6O/c27-19-14-33-37-23(12-22(34-24(19)37)17-7-1-3-9-20(17)28)32-13-16-6-5-11-36(15-16)25(38)35-21-10-4-2-8-18(21)26(29,30)31/h1-4,7-10,12,14,16,32H,5-6,11,13,15H2,(H,35,38).

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

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 607.86 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 21066002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).