(3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C27H22F3N7O3 — CID 58314029

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccccc4-c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C27H22F3N7O3/c28-27(29,30)40-20-6-3-5-15(11-20)21-7-2-1-4-16(21)13-31-25-35-23-18(10-17-12-22(38)34-24(17)39)14-32-37(23)26(36-25)33-19-8-9-19/h1-7,10-11,14,19H,8-9,12-13H2,(H,34,38,39)(H2,31,33,35,36)/b17-10+
InChIKeyGAANPTCAJLXYQF-LICLKQGHSA-N
MW549.51 g/mol
LogP4.31
Rot. Bonds8

About (3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314029) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314029
Molecular FormulaC27H22F3N7O3
Molecular Weight549.51 g/mol
Exact Mass549.17
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccccc4-c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C27H22F3N7O3/c28-27(29,30)40-20-6-3-5-15(11-20)21-7-2-1-4-16(21)13-31-25-35-23-18(10-17-12-22(38)34-24(17)39)14-32-37(23)26(36-25)33-19-8-9-19/h1-7,10-11,14,19H,8-9,12-13H2,(H,34,38,39)(H2,31,33,35,36)/b17-10+
InChIKeyGAANPTCAJLXYQF-LICLKQGHSA-N
XLogP4.31
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314029) is (3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]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-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccccc4-c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GAANPTCAJLXYQF-LICLKQGHSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c28-27(29,30)40-20-6-3-5-15(11-20)21-7-2-1-4-16(21)13-31-25-35-23-18(10-17-12-22(38)34-24(17)39)14-32-37(23)26(36-25)33-19-8-9-19/h1-7,10-11,14,19H,8-9,12-13H2,(H,34,38,39)(H2,31,33,35,36)/b17-10+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 549.51 g/mol, XLogP of 4.31, 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-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).