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

C23H28F3N7O4S — CID 58314038

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(CS(=O)(=O)CCC(F)(F)F)CC4)nc23)C(=O)N1
InChIInChI=1S/C23H28F3N7O4S/c24-23(25,26)7-8-38(36,37)12-13-1-3-16(4-2-13)28-21-31-19-15(9-14-10-18(34)30-20(14)35)11-27-33(19)22(32-21)29-17-5-6-17/h9,11,13,16-17H,1-8,10,12H2,(H,30,34,35)(H2,28,29,31,32)/b14-9+
InChIKeyJGYSXNQFAMYUPT-NTEUORMPSA-N
MW555.58 g/mol
LogP2.47
Rot. Bonds9

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314038) has the molecular formula C23H28F3N7O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)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-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314038
Molecular FormulaC23H28F3N7O4S
Molecular Weight555.58 g/mol
Exact Mass555.19
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(CS(=O)(=O)CCC(F)(F)F)CC4)nc23)C(=O)N1
InChIInChI=1S/C23H28F3N7O4S/c24-23(25,26)7-8-38(36,37)12-13-1-3-16(4-2-13)28-21-31-19-15(9-14-10-18(34)30-20(14)35)11-27-33(19)22(32-21)29-17-5-6-17/h9,11,13,16-17H,1-8,10,12H2,(H,30,34,35)(H2,28,29,31,32)/b14-9+
InChIKeyJGYSXNQFAMYUPT-NTEUORMPSA-N
XLogP2.47
TPSA147.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[[4-(3,3,3-trifluoropropylsulfonylmethyl)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-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314038) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)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-(3,3,3-trifluoropropylsulfonylmethyl)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-(3,3,3-trifluoropropylsulfonylmethyl)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(CS(=O)(=O)CCC(F)(F)F)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JGYSXNQFAMYUPT-NTEUORMPSA-N. The full InChI is InChI=1S/C23H28F3N7O4S/c24-23(25,26)7-8-38(36,37)12-13-1-3-16(4-2-13)28-21-31-19-15(9-14-10-18(34)30-20(14)35)11-27-33(19)22(32-21)29-17-5-6-17/h9,11,13,16-17H,1-8,10,12H2,(H,30,34,35)(H2,28,29,31,32)/b14-9+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 555.58 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).