tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C40H37ClF3N11O6 — CID 158227454

About tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158227454) has the molecular formula C40H37ClF3N11O6 and a molecular weight of 860.25 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158227454
• Molecular Formula: C40H37ClF3N11O6
• Molecular Weight: 860.25 g/mol
• Exact Mass: 859.26
• IUPAC Name: tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4C(F)(F)F)nc23)C(=O)N1
• InChI: InChI=1S/C21H17F3N6O2.C19H20ClN5O4/c22-21(23,24)14-3-1-2-4-15(14)27-16-9-17(26-13-5-6-13)30-19(28-16)12(10-25-30)7-11-8-18(31)29-20(11)32;1-19(2,3)29-18(28)24(12-4-5-12)15-8-13(20)22-16-11(9-21-25(15)16)6-10-7-14(26)23-17(10)27/h1-4,7,9-10,13,26H,5-6,8H2,(H,27,28)(H,29,31,32);6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27)/b11-7+;10-6+
• InChIKey: GDYWEKKTZUIFJY-SSBJBLQRSA-N
• XLogP: 6.21
• TPSA: 206.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.25
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158227454) is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4C(F)(F)F)nc23)C(=O)N1.

What is the InChIKey of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is GDYWEKKTZUIFJY-SSBJBLQRSA-N. The full InChI is InChI=1S/C21H17F3N6O2.C19H20ClN5O4/c22-21(23,24)14-3-1-2-4-15(14)27-16-9-17(26-13-5-6-13)30-19(28-16)12(10-25-30)7-11-8-18(31)29-20(11)32;1-19(2,3)29-18(28)24(12-4-5-12)15-8-13(20)22-16-11(9-21-25(15)16)6-10-7-14(26)23-17(10)27/h1-4,7,9-10,13,26H,5-6,8H2,(H,27,28)(H,29,31,32);6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27)/b11-7+;10-6+.

What are the key properties of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 860.25 g/mol, XLogP of 6.21, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[2-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158227454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).