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

C19H21F2N7O2 — CID 58314169

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(F)(F)CC4)nc23)C(=O)N1
InChIInChI=1S/C19H21F2N7O2/c20-19(21)5-3-13(4-6-19)23-17-26-15-11(7-10-8-14(29)25-16(10)30)9-22-28(15)18(27-17)24-12-1-2-12/h7,9,12-13H,1-6,8H2,(H,25,29,30)(H2,23,24,26,27)/b10-7+
InChIKeyLIKQKCMNDJOZLE-JXMROGBWSA-N
MW417.42 g/mol
LogP2.12
Rot. Bonds5

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

(3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314169) has the molecular formula C19H21F2N7O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314169
Molecular FormulaC19H21F2N7O2
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(F)(F)CC4)nc23)C(=O)N1
InChIInChI=1S/C19H21F2N7O2/c20-19(21)5-3-13(4-6-19)23-17-26-15-11(7-10-8-14(29)25-16(10)30)9-22-28(15)18(27-17)24-12-1-2-12/h7,9,12-13H,1-6,8H2,(H,25,29,30)(H2,23,24,26,27)/b10-7+
InChIKeyLIKQKCMNDJOZLE-JXMROGBWSA-N
XLogP2.12
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.12
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'}

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

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Related Compounds

(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196398
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196438
(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196440
(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196449
(3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196475
(3E)-3-[[7-(cyclopropylamino)-5-(3,4-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196482
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196492
(3E)-3-[[2-(3-fluoropyrrolidin-1-yl)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196504
(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196521
(3E)-3-[[2-(cyclopropylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196529
(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196533

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314169) is (3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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(F)(F)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is LIKQKCMNDJOZLE-JXMROGBWSA-N. The full InChI is InChI=1S/C19H21F2N7O2/c20-19(21)5-3-13(4-6-19)23-17-26-15-11(7-10-8-14(29)25-16(10)30)9-22-28(15)18(27-17)24-12-1-2-12/h7,9,12-13H,1-6,8H2,(H,25,29,30)(H2,23,24,26,27)/b10-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 417.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).