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

C20H16F3N7O3 — CID 58313912

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C20H16F3N7O3/c21-20(22,23)33-14-3-1-2-13(8-14)25-18-28-16-11(6-10-7-15(31)27-17(10)32)9-24-30(16)19(29-18)26-12-4-5-12/h1-3,6,8-9,12H,4-5,7H2,(H,27,31,32)(H2,25,26,28,29)/b10-6+
InChIKeyQISCBKBAOLPBBE-UXBLZVDNSA-N
MW459.39 g/mol
LogP2.77
Rot. Bonds6

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

(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313912) has the molecular formula C20H16F3N7O3 and a molecular weight of 459.39 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]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)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313912
Molecular FormulaC20H16F3N7O3
Molecular Weight459.39 g/mol
Exact Mass459.13
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C20H16F3N7O3/c21-20(22,23)33-14-3-1-2-13(8-14)25-18-28-16-11(6-10-7-15(31)27-17(10)32)9-24-30(16)19(29-18)26-12-4-5-12/h1-3,6,8-9,12H,4-5,7H2,(H,27,31,32)(H2,25,26,28,29)/b10-6+
InChIKeyQISCBKBAOLPBBE-UXBLZVDNSA-N
XLogP2.77
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 52.77
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)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168994
N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 57505501
N-[3-[[2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 89456691
N-(3-(8-cyano-4-(3-(difluoromethoxy)phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-ylamino)phenyl)acetamide
CID 44426779
3-Ethyl-7-(3-methoxyanilino)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127038253
7-(3-Methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127039587
N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 90458061
(13E,14E)-17-(methylamino)-4-oxa-2,9-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,3)-benzenacyclodecaphan-10-one
CID 155153457
N-(3-methoxyphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 36704623
N-(3-Methoxyphenyl)-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-A]pyridin-3-YL]piperidine-4-carboxamide
CID 53203122
7-(3-methoxyanilino)-N,3-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127041241
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 134809370

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]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)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313912) is (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]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)anilino]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)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is QISCBKBAOLPBBE-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H16F3N7O3/c21-20(22,23)33-14-3-1-2-13(8-14)25-18-28-16-11(6-10-7-15(31)27-17(10)32)9-24-30(16)19(29-18)26-12-4-5-12/h1-3,6,8-9,12H,4-5,7H2,(H,27,31,32)(H2,25,26,28,29)/b10-6+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 459.39 g/mol, XLogP of 2.77, 6 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)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).