(3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C26H29F3N6O3 — CID 58314253

About (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314253) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314253
• Molecular Formula: C26H29F3N6O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CC(=O)C5(C(F)(F)F)CC5)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C26H29F3N6O3/c27-26(28,29)25(7-8-25)19(36)9-14-1-3-17(4-2-14)31-20-12-21(32-18-5-6-18)35-23(33-20)16(13-30-35)10-15-11-22(37)34-24(15)38/h10,12-14,17-18,32H,1-9,11H2,(H,31,33)(H,34,37,38)/b15-10+
• InChIKey: IUVCSBPSNVIIKW-XNTDXEJSSA-N
• XLogP: 4.01
• TPSA: 117.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314253) is (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CC(=O)C5(C(F)(F)F)CC5)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is IUVCSBPSNVIIKW-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c27-26(28,29)25(7-8-25)19(36)9-14-1-3-17(4-2-14)31-20-12-21(32-18-5-6-18)35-23(33-20)16(13-30-35)10-15-11-22(37)34-24(15)38/h10,12-14,17-18,32H,1-9,11H2,(H,31,33)(H,34,37,38)/b15-10+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 530.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).