[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone

C24H26ClF3N6O — CID 131996389

About [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone

[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 131996389) has the molecular formula C24H26ClF3N6O and a molecular weight of 506.96 g/mol. Its IUPAC name is [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 131996389
• Molecular Formula: C24H26ClF3N6O
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.18
• IUPAC Name: [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3C(F)(F)F)cc2nc1N1CCC(N)C1
• InChI: InChI=1S/C24H26ClF3N6O/c1-14-12-34-21(30-22(14)32-9-7-16(29)13-32)11-19(31-34)20-4-2-3-8-33(20)23(35)17-10-15(25)5-6-18(17)24(26,27)28/h5-6,10-12,16,20H,2-4,7-9,13,29H2,1H3/t16?,20-/m0/s1
• InChIKey: BDRRVSQMUFLWQE-FZCLLLDFSA-N
• XLogP: 4.61
• TPSA: 79.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone (CID 131996389) is [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3C(F)(F)F)cc2nc1N1CCC(N)C1.

What is the InChIKey of [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone?

The InChIKey is BDRRVSQMUFLWQE-FZCLLLDFSA-N. The full InChI is InChI=1S/C24H26ClF3N6O/c1-14-12-34-21(30-22(14)32-9-7-16(29)13-32)11-19(31-34)20-4-2-3-8-33(20)23(35)17-10-15(25)5-6-18(17)24(26,27)28/h5-6,10-12,16,20H,2-4,7-9,13,29H2,1H3/t16?,20-/m0/s1.

What are the key properties of [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone?

[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 506.96 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 131996389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).