(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C24H27F2N7O3 — CID 58314780

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314780) has the molecular formula C24H27F2N7O3 and a molecular weight of 499.52 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314780
• Molecular Formula: C24H27F2N7O3
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.21
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(CC(=O)C5CC5(F)F)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C24H27F2N7O3/c25-24(26)10-17(24)18(34)7-12-1-3-15(4-2-12)28-22-31-20-14(8-13-9-19(35)30-21(13)36)11-27-33(20)23(32-22)29-16-5-6-16/h8,11-12,15-17H,1-7,9-10H2,(H,30,35,36)(H2,28,29,31,32)/b13-8+
• InChIKey: SJQCMXSZCYTOTP-MDWZMJQESA-N
• XLogP: 2.71
• TPSA: 130.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314780) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(CC(=O)C5CC5(F)F)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is SJQCMXSZCYTOTP-MDWZMJQESA-N. The full InChI is InChI=1S/C24H27F2N7O3/c25-24(26)10-17(24)18(34)7-12-1-3-15(4-2-12)28-22-31-20-14(8-13-9-19(35)30-21(13)36)11-27-33(20)23(32-22)29-16-5-6-16/h8,11-12,15-17H,1-7,9-10H2,(H,30,35,36)(H2,28,29,31,32)/b13-8+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 499.52 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).