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

C21H18F3N7O3 — CID 58314610

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccccc4OC(F)(F)F)nc23)C(=O)N1
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)34-15-4-2-1-3-11(15)9-25-19-29-17-13(7-12-8-16(32)28-18(12)33)10-26-31(17)20(30-19)27-14-5-6-14/h1-4,7,10,14H,5-6,8-9H2,(H,28,32,33)(H2,25,27,29,30)/b12-7+
InChIKeyHAZPAQSGXQMLAE-KPKJPENVSA-N
MW473.42 g/mol
LogP2.64
Rot. Bonds7

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

(3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314610) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314610
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccccc4OC(F)(F)F)nc23)C(=O)N1
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)34-15-4-2-1-3-11(15)9-25-19-29-17-13(7-12-8-16(32)28-18(12)33)10-26-31(17)20(30-19)27-14-5-6-14/h1-4,7,10,14H,5-6,8-9H2,(H,28,32,33)(H2,25,27,29,30)/b12-7+
InChIKeyHAZPAQSGXQMLAE-KPKJPENVSA-N
XLogP2.64
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.64
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'}

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

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Related Compounds

6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137348687
7-(difluoromethyl)-N-(2-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 975142
(R)-N-cyclopropyl-5-(2-(5-fluoro-2-(2-morpholinoethoxy)phenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500657
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168994
7-(difluoromethyl)-N-[2-(2-methoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168938
N-cyclopropyl-5-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66900385
US11098060, Example 32
CID 137548223
US11098060, Example 8
CID 137548230
US11098060, Example 37
CID 137548762
US20240025908, Example 20
CID 170680059
US20240025908, Example 21
CID 170680065
US20240025908, Example 7
CID 170680071

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314610) is (3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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(NCc4ccccc4OC(F)(F)F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is HAZPAQSGXQMLAE-KPKJPENVSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c22-21(23,24)34-15-4-2-1-3-11(15)9-25-19-29-17-13(7-12-8-16(32)28-18(12)33)10-26-31(17)20(30-19)27-14-5-6-14/h1-4,7,10,14H,5-6,8-9H2,(H,28,32,33)(H2,25,27,29,30)/b12-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 473.42 g/mol, XLogP of 2.64, 7 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-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).