(3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C20H17F2N7O2 — CID 58313898

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4cccc(F)c4F)nc23)C(=O)N1
InChIInChI=1S/C20H17F2N7O2/c21-14-3-1-2-10(16(14)22)8-23-19-27-17-12(6-11-7-15(30)26-18(11)31)9-24-29(17)20(28-19)25-13-4-5-13/h1-3,6,9,13H,4-5,7-8H2,(H,26,30,31)(H2,23,25,27,28)/b11-6+
InChIKeyBZUUQWVVDKBUTO-IZZDOVSWSA-N
MW425.40 g/mol
LogP2.02
Rot. Bonds6

About (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313898) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313898
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4cccc(F)c4F)nc23)C(=O)N1
InChIInChI=1S/C20H17F2N7O2/c21-14-3-1-2-10(16(14)22)8-23-19-27-17-12(6-11-7-15(30)26-18(11)31)9-24-29(17)20(28-19)25-13-4-5-13/h1-3,6,9,13H,4-5,7-8H2,(H,26,30,31)(H2,23,25,27,28)/b11-6+
InChIKeyBZUUQWVVDKBUTO-IZZDOVSWSA-N
XLogP2.02
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

Emzeltrectinib
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Pyrazolo[1,5-a]pyrimidine derivative 25
CID 58386283
N-[4-(4-fluorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
CID 46206468
(R)-N-tert-butyl-5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49869798
N-cyclopropyl-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49870069
N-cyclobutyl-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49870070
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]-N-[1-(hydroxymethyl)cyclopropyl]-
CID 67500114
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-fluoro-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500224
N-(cyanomethyl)-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86766705
N-(cyclopropylmethoxy)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86766707
US9782415, Example 39
CID 87177917
US10829492, Example 3
CID 134480280

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313898) is (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4cccc(F)c4F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BZUUQWVVDKBUTO-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c21-14-3-1-2-10(16(14)22)8-23-19-27-17-12(6-11-7-15(30)26-18(11)31)9-24-29(17)20(28-19)25-13-4-5-13/h1-3,6,9,13H,4-5,7-8H2,(H,26,30,31)(H2,23,25,27,28)/b11-6+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 425.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).