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

C18H20FN7O — CID 58196763

IUPAC(4E)-4-[[2-(cyclopropylamino)-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(NC3CC3)nc12
InChIInChI=1S/C18H20FN7O/c1-10-11(7-15(27)21-10)6-12-8-20-26-16(12)23-17(22-14-2-3-14)24-18(26)25-5-4-13(19)9-25/h6,8,13-14H,1-5,7,9H2,(H,21,27)(H,22,23)/b11-6+/t13-/m1/s1
InChIKeyFZYPIKGKYHGDON-ASJRZHAZSA-N
MW369.40 g/mol
LogP1.66
Rot. Bonds4

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

(4E)-4-[[2-(cyclopropylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196763) has the molecular formula C18H20FN7O and a molecular weight of 369.40 g/mol. Its IUPAC name is (4E)-4-[[2-(cyclopropylamino)-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-(cyclopropylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196763
Molecular FormulaC18H20FN7O
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name(4E)-4-[[2-(cyclopropylamino)-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(NC3CC3)nc12
InChIInChI=1S/C18H20FN7O/c1-10-11(7-15(27)21-10)6-12-8-20-26-16(12)23-17(22-14-2-3-14)24-18(26)25-5-4-13(19)9-25/h6,8,13-14H,1-5,7,9H2,(H,21,27)(H,22,23)/b11-6+/t13-/m1/s1
InChIKeyFZYPIKGKYHGDON-ASJRZHAZSA-N
XLogP1.66
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(cyclopropylamino)-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-(cyclopropylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196763) is (4E)-4-[[2-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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(NC3CC3)nc12.
What is the InChIKey of (4E)-4-[[2-(cyclopropylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is FZYPIKGKYHGDON-ASJRZHAZSA-N. The full InChI is InChI=1S/C18H20FN7O/c1-10-11(7-15(27)21-10)6-12-8-20-26-16(12)23-17(22-14-2-3-14)24-18(26)25-5-4-13(19)9-25/h6,8,13-14H,1-5,7,9H2,(H,21,27)(H,22,23)/b11-6+/t13-/m1/s1.
What are the key properties of (4E)-4-[[2-(cyclopropylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[2-(cyclopropylamino)-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 369.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-(cyclopropylamino)-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 58196763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).