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

C26H23BrClF3N6O — CID 21066023

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

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 21066023) 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-[4-(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-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• PubChem CID: 21066023
• 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-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C26H23BrClF3N6O/c27-20-14-33-37-23(12-22(35-24(20)37)19-5-1-2-6-21(19)28)32-13-16-4-3-11-36(15-16)25(38)34-18-9-7-17(8-10-18)26(29,30)31/h1-2,5-10,12,14,16,32H,3-4,11,13,15H2,(H,34,38)
• InChIKey: WMRMPYJTZRCZDD-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-[4-(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-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 21066023) is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[4-(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-[4-(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-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)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-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

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

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

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[4-(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-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 21066023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).