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

C19H21FN6O — CID 58196666

IUPAC(4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(C3CC[C@H](F)C3)nc12
InChIInChI=1S/C19H21FN6O/c1-10-12(8-16(27)22-10)6-13-9-21-26-18(13)24-17(11-2-3-14(20)7-11)25-19(26)23-15-4-5-15/h6,9,11,14-15H,1-5,7-8H2,(H,22,27)(H,23,24,25)/b12-6+/t11?,14-/m0/s1
InChIKeyMIAJOQLLIADOTP-VZJGFKEOSA-N
MW368.42 g/mol
LogP2.72
Rot. Bonds4

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

(4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196666) has the molecular formula C19H21FN6O and a molecular weight of 368.42 g/mol. Its IUPAC name is (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196666
Molecular FormulaC19H21FN6O
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name(4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(C3CC[C@H](F)C3)nc12
InChIInChI=1S/C19H21FN6O/c1-10-12(8-16(27)22-10)6-13-9-21-26-18(13)24-17(11-2-3-14(20)7-11)25-19(26)23-15-4-5-15/h6,9,11,14-15H,1-5,7-8H2,(H,22,27)(H,23,24,25)/b12-6+/t11?,14-/m0/s1
InChIKeyMIAJOQLLIADOTP-VZJGFKEOSA-N
XLogP2.72
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]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-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196666) is (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(C3CC[C@H](F)C3)nc12.
What is the InChIKey of (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is MIAJOQLLIADOTP-VZJGFKEOSA-N. The full InChI is InChI=1S/C19H21FN6O/c1-10-12(8-16(27)22-10)6-13-9-21-26-18(13)24-17(11-2-3-14(20)7-11)25-19(26)23-15-4-5-15/h6,9,11,14-15H,1-5,7-8H2,(H,22,27)(H,23,24,25)/b12-6+/t11?,14-/m0/s1.
What are the key properties of (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 368.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).