(3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C27H22F3N7O3 — CID 51035881

About (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 51035881) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 51035881
• Molecular Formula: C27H22F3N7O3
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.17
• IUPAC Name: (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C/c2cnn3ccc(Nc4cc(Nc5cccc(OC(F)(F)F)c5)cc(NC5CC5)c4)nc23)C(=O)N1
• InChI: InChI=1S/C27H22F3N7O3/c28-27(29,30)40-22-3-1-2-18(13-22)33-20-10-19(32-17-4-5-17)11-21(12-20)34-23-6-7-37-25(35-23)16(14-31-37)8-15-9-24(38)36-26(15)39/h1-3,6-8,10-14,17,32-33H,4-5,9H2,(H,34,35)(H,36,38,39)/b15-8-
• InChIKey: FQPWSCMYAMMJIQ-NVNXTCNLSA-N
• XLogP: 5.12
• TPSA: 121.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
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 (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 51035881) is (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C/c2cnn3ccc(Nc4cc(Nc5cccc(OC(F)(F)F)c5)cc(NC5CC5)c4)nc23)C(=O)N1.

What is the InChIKey of (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is FQPWSCMYAMMJIQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c28-27(29,30)40-22-3-1-2-18(13-22)33-20-10-19(32-17-4-5-17)11-21(12-20)34-23-6-7-37-25(35-23)16(14-31-37)8-15-9-24(38)36-26(15)39/h1-3,6-8,10-14,17,32-33H,4-5,9H2,(H,34,35)(H,36,38,39)/b15-8-.

What are the key properties of (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 549.51 g/mol, XLogP of 5.12, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[5-[3-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 51035881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).