(4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C23H31FN8O — CID 58196537

IUPAC(4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(N3CC[C@@H](F)C3)nc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C23H31FN8O/c1-14-15(11-20(33)26-14)10-16-12-25-32-21(16)28-22(29-23(32)31-9-8-17(24)13-31)27-18-4-6-19(7-5-18)30(2)3/h10,12,17-19H,1,4-9,11,13H2,2-3H3,(H,26,33)(H,27,28)/b15-10+/t17-,18?,19?/m1/s1
InChIKeyZQVSFPJAUUIHQI-ITPMBAKPSA-N
MW454.55 g/mol
LogP2.37
Rot. Bonds5

About (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196537) has the molecular formula C23H31FN8O and a molecular weight of 454.55 g/mol. Its IUPAC name is (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196537
Molecular FormulaC23H31FN8O
Molecular Weight454.55 g/mol
Exact Mass454.26
IUPAC Name(4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(N3CC[C@@H](F)C3)nc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C23H31FN8O/c1-14-15(11-20(33)26-14)10-16-12-25-32-21(16)28-22(29-23(32)31-9-8-17(24)13-31)27-18-4-6-19(7-5-18)30(2)3/h10,12,17-19H,1,4-9,11,13H2,2-3H3,(H,26,33)(H,27,28)/b15-10+/t17-,18?,19?/m1/s1
InChIKeyZQVSFPJAUUIHQI-ITPMBAKPSA-N
XLogP2.37
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196537) is (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(N3CC[C@@H](F)C3)nc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is ZQVSFPJAUUIHQI-ITPMBAKPSA-N. The full InChI is InChI=1S/C23H31FN8O/c1-14-15(11-20(33)26-14)10-16-12-25-32-21(16)28-22(29-23(32)31-9-8-17(24)13-31)27-18-4-6-19(7-5-18)30(2)3/h10,12,17-19H,1,4-9,11,13H2,2-3H3,(H,26,33)(H,27,28)/b15-10+/t17-,18?,19?/m1/s1.
What are the key properties of (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 454.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).