(3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C20H17ClFN7O2 — CID 58313963

IUPAC(3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4c(F)cccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C20H17ClFN7O2/c21-14-2-1-3-15(22)13(14)9-23-19-27-17-11(6-10-7-16(30)26-18(10)31)8-24-29(17)20(28-19)25-12-4-5-12/h1-3,6,8,12H,4-5,7,9H2,(H,26,30,31)(H2,23,25,27,28)/b10-6+
InChIKeyXZANUURUFVYFNL-UXBLZVDNSA-N
MW441.85 g/mol
LogP2.53
Rot. Bonds6

About (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313963) has the molecular formula C20H17ClFN7O2 and a molecular weight of 441.85 g/mol. Its IUPAC name is (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313963
Molecular FormulaC20H17ClFN7O2
Molecular Weight441.85 g/mol
Exact Mass441.11
IUPAC Name(3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4c(F)cccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C20H17ClFN7O2/c21-14-2-1-3-15(22)13(14)9-23-19-27-17-11(6-10-7-16(30)26-18(10)31)8-24-29(17)20(28-19)25-12-4-5-12/h1-3,6,8,12H,4-5,7,9H2,(H,26,30,31)(H2,23,25,27,28)/b10-6+
InChIKeyXZANUURUFVYFNL-UXBLZVDNSA-N
XLogP2.53
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.53
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'}

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Related Compounds

2-chloro-6-(cyclopropylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165368559
N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4119475
N-[(2-Chlorophenyl)methyl]-3-(6-{[3-(2-oxopyrrolidin-1-YL)propyl]amino}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)propanamide
CID 20957463
(3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314659
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide
CID 58386294
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide
CID 58386330
6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4114223
2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130299772
6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4114219
6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4114222
6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclohexyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4119474
6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4119478

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313963) is (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4c(F)cccc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is XZANUURUFVYFNL-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H17ClFN7O2/c21-14-2-1-3-15(22)13(14)9-23-19-27-17-11(6-10-7-16(30)26-18(10)31)8-24-29(17)20(28-19)25-12-4-5-12/h1-3,6,8,12H,4-5,7,9H2,(H,26,30,31)(H2,23,25,27,28)/b10-6+.
What are the key properties of (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 441.85 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).