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

C20H24FN7O — CID 58196866

IUPAC(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(N4CC[C@@H](F)C4)nc(N[C@H](C)C4CC4)nc23)C(=O)N1
InChIInChI=1S/C20H24FN7O/c1-11-7-14(18(29)23-11)8-15-9-22-28-17(15)25-19(24-12(2)13-3-4-13)26-20(28)27-6-5-16(21)10-27/h8-9,12-13,16H,1,3-7,10H2,2H3,(H,23,29)(H,24,25)/b14-8+/t12-,16-/m1/s1
InChIKeyBVMPZJUQTXUNQV-MBLSOGTRSA-N
MW397.46 g/mol
LogP2.30
Rot. Bonds5

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

(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196866) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]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(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196866
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(N4CC[C@@H](F)C4)nc(N[C@H](C)C4CC4)nc23)C(=O)N1
InChIInChI=1S/C20H24FN7O/c1-11-7-14(18(29)23-11)8-15-9-22-28-17(15)25-19(24-12(2)13-3-4-13)26-20(28)27-6-5-16(21)10-27/h8-9,12-13,16H,1,3-7,10H2,2H3,(H,23,29)(H,24,25)/b14-8+/t12-,16-/m1/s1
InChIKeyBVMPZJUQTXUNQV-MBLSOGTRSA-N
XLogP2.30
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]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 (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196866) is (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]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 (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]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 (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(N4CC[C@@H](F)C4)nc(N[C@H](C)C4CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]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 BVMPZJUQTXUNQV-MBLSOGTRSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-11-7-14(18(29)23-11)8-15-9-22-28-17(15)25-19(24-12(2)13-3-4-13)26-20(28)27-6-5-16(21)10-27/h8-9,12-13,16H,1,3-7,10H2,2H3,(H,23,29)(H,24,25)/b14-8+/t12-,16-/m1/s1.
What are the key properties of (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]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 397.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]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 58196866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).