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

C24H26FN7O — CID 58196657

IUPAC(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(N[C@H](C)C4CC4)nc23)C(=O)N1
InChIInChI=1S/C24H26FN7O/c1-14-10-18(22(33)28-14)12-19-13-27-32-21(19)30-23(29-15(2)17-6-7-17)31-24(32)26-9-8-16-4-3-5-20(25)11-16/h3-5,11-13,15,17H,1,6-10H2,2H3,(H,28,33)(H2,26,29,30,31)/b18-12+/t15-/m1/s1
InChIKeyDNQONVCOISPQQJ-GYZOOYGHSA-N
MW447.52 g/mol
LogP3.55
Rot. Bonds8

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

(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196657) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]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-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196657
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(N[C@H](C)C4CC4)nc23)C(=O)N1
InChIInChI=1S/C24H26FN7O/c1-14-10-18(22(33)28-14)12-19-13-27-32-21(19)30-23(29-15(2)17-6-7-17)31-24(32)26-9-8-16-4-3-5-20(25)11-16/h3-5,11-13,15,17H,1,6-10H2,2H3,(H,28,33)(H2,26,29,30,31)/b18-12+/t15-/m1/s1
InChIKeyDNQONVCOISPQQJ-GYZOOYGHSA-N
XLogP3.55
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.55
H-Bond Donors ≤ 53
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-[2-(3-fluorophenyl)ethylamino]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-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196657) is (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]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-[2-(3-fluorophenyl)ethylamino]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-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NCCc4cccc(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-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is DNQONVCOISPQQJ-GYZOOYGHSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-14-10-18(22(33)28-14)12-19-13-27-32-21(19)30-23(29-15(2)17-6-7-17)31-24(32)26-9-8-16-4-3-5-20(25)11-16/h3-5,11-13,15,17H,1,6-10H2,2H3,(H,28,33)(H2,26,29,30,31)/b18-12+/t15-/m1/s1.
What are the key properties of (3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(3E)-3-[[2-[[(1R)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 447.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 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-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).