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

C21H18F3N7O3 — CID 58314621

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)34-15-3-1-2-11(6-15)9-25-19-29-17-13(7-12-8-16(32)28-18(12)33)10-26-31(17)20(30-19)27-14-4-5-14/h1-3,6-7,10,14H,4-5,8-9H2,(H,28,32,33)(H2,25,27,29,30)/b12-7+
InChIKeySMBRLHBDWWNBIP-KPKJPENVSA-N
MW473.42 g/mol
LogP2.64
Rot. Bonds7

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

(3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314621) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]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-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314621
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)34-15-3-1-2-11(6-15)9-25-19-29-17-13(7-12-8-16(32)28-18(12)33)10-26-31(17)20(30-19)27-14-4-5-14/h1-3,6-7,10,14H,4-5,8-9H2,(H,28,32,33)(H2,25,27,29,30)/b12-7+
InChIKeySMBRLHBDWWNBIP-KPKJPENVSA-N
XLogP2.64
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137348687
6-methyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137642977
N-cyclopropyl-5-[(2R)-2-[3-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500564
(R)-N-cyclopropyl-5-(2-(3-fluoro-5-(2-methoxyethoxy)phenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501650
N-[(3-Methoxyphenyl)methyl]-3-(6-{[3-(2-oxopyrrolidin-1-YL)propyl]amino}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)propanamide
CID 20957502
6-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137631473
N-cyclopentyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1012882
N-(3-imidazolylpropyl)[5-(3-methoxyphenyl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyr azolo[1,5-a]1,3-diazaperhydroin-3-yl)]carboxamide
CID 3143685
[5-(3-Methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl](pyrrolidin-1-yl)methanone
CID 3143688
N-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134790947
N-cyclopentyl-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134793077
6-methyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137646854

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]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-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314621) is (3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]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-[[3-(trifluoromethoxy)phenyl]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-[[3-(trifluoromethoxy)phenyl]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(OC(F)(F)F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SMBRLHBDWWNBIP-KPKJPENVSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c22-21(23,24)34-15-3-1-2-11(6-15)9-25-19-29-17-13(7-12-8-16(32)28-18(12)33)10-26-31(17)20(30-19)27-14-4-5-14/h1-3,6-7,10,14H,4-5,8-9H2,(H,28,32,33)(H2,25,27,29,30)/b12-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 473.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).