[(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone

C27H31F3N6O — CID 131996157

About [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone

[(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 131996157) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 131996157
• Molecular Formula: C27H31F3N6O
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.25
• IUPAC Name: [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone
• SMILES: C=NC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(C)cc4C(F)(F)F)nn3cc2C)C1
• InChI: InChI=1S/C27H31F3N6O/c1-17-7-8-20(21(12-17)27(28,29)30)26(37)35-10-5-4-6-23(35)22-13-24-32-25(18(2)15-36(24)33-22)34-11-9-19(16-34)14-31-3/h7-8,12-13,15,19,23H,3-6,9-11,14,16H2,1-2H3/t19-,23+/m1/s1
• InChIKey: JKYAVJXYDCLZTR-XXBNENTESA-N
• XLogP: 5.26
• TPSA: 66.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone (CID 131996157) is [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone is C=NC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(C)cc4C(F)(F)F)nn3cc2C)C1.

What is the InChIKey of [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone?

The InChIKey is JKYAVJXYDCLZTR-XXBNENTESA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-17-7-8-20(21(12-17)27(28,29)30)26(37)35-10-5-4-6-23(35)22-13-24-32-25(18(2)15-36(24)33-22)34-11-9-19(16-34)14-31-3/h7-8,12-13,15,19,23H,3-6,9-11,14,16H2,1-2H3/t19-,23+/m1/s1.

What are the key properties of [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone?

[(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 512.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-methyl-5-[(3R)-3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 131996157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).