(3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C16H16F3N7O2 — CID 58313733

IUPAC(3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(NCC4CC4)nc23)C(=O)N1
InChIInChI=1S/C16H16F3N7O2/c17-16(18,19)7-21-15-25-14(20-5-8-1-2-8)24-12-10(6-22-26(12)15)3-9-4-11(27)23-13(9)28/h3,6,8H,1-2,4-5,7H2,(H,23,27,28)(H2,20,21,24,25)/b9-3+
InChIKeyNJHWUWRVSBVIAT-YCRREMRBSA-N
MW395.35 g/mol
LogP1.35
Rot. Bonds6

About (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313733) has the molecular formula C16H16F3N7O2 and a molecular weight of 395.35 g/mol. Its IUPAC name is (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313733
Molecular FormulaC16H16F3N7O2
Molecular Weight395.35 g/mol
Exact Mass395.13
IUPAC Name(3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(NCC4CC4)nc23)C(=O)N1
InChIInChI=1S/C16H16F3N7O2/c17-16(18,19)7-21-15-25-14(20-5-8-1-2-8)24-12-10(6-22-26(12)15)3-9-4-11(27)23-13(9)28/h3,6,8H,1-2,4-5,7H2,(H,23,27,28)(H2,20,21,24,25)/b9-3+
InChIKeyNJHWUWRVSBVIAT-YCRREMRBSA-N
XLogP1.35
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313733) is (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(NCC4CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is NJHWUWRVSBVIAT-YCRREMRBSA-N. The full InChI is InChI=1S/C16H16F3N7O2/c17-16(18,19)7-21-15-25-14(20-5-8-1-2-8)24-12-10(6-22-26(12)15)3-9-4-11(27)23-13(9)28/h3,6,8H,1-2,4-5,7H2,(H,23,27,28)(H2,20,21,24,25)/b9-3+.
What are the key properties of (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 395.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).