(3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C23H22F3N9O2 — CID 58315003

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCN(c5cccc(C(F)(F)F)n5)CC4)nc23)C(=O)N1
InChIInChI=1S/C23H22F3N9O2/c24-23(25,26)16-2-1-3-17(29-16)33-6-8-34(9-7-33)21-31-19-14(10-13-11-18(36)30-20(13)37)12-27-35(19)22(32-21)28-15-4-5-15/h1-3,10,12,15H,4-9,11H2,(H,28,31,32)(H,30,36,37)/b13-10+
InChIKeyMJKXCGBQGOFIPW-JLHYYAGUSA-N
MW513.48 g/mol
LogP1.87
Rot. Bonds5

About (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315003) has the molecular formula C23H22F3N9O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315003
Molecular FormulaC23H22F3N9O2
Molecular Weight513.48 g/mol
Exact Mass513.18
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCN(c5cccc(C(F)(F)F)n5)CC4)nc23)C(=O)N1
InChIInChI=1S/C23H22F3N9O2/c24-23(25,26)16-2-1-3-17(29-16)33-6-8-34(9-7-33)21-31-19-14(10-13-11-18(36)30-20(13)37)12-27-35(19)22(32-21)28-15-4-5-15/h1-3,10,12,15H,4-9,11H2,(H,28,31,32)(H,30,36,37)/b13-10+
InChIKeyMJKXCGBQGOFIPW-JLHYYAGUSA-N
XLogP1.87
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449296
US10774086, Example 31
CID 134551762
N-cyclopropyl-5-[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441447
N-[(1S,2R)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137457559
N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoropyridin-2-yl)-2-oxopyridin-3-yl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560738
(5-Amino-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-pyrrolidin-1-yl-methanone
CID 18677534
1-(6-(2-Aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl)piperidine-4-carboxamide
CID 45486137
N-[1-(5-methyl-2-pyridinyl)-3-(1-propan-2-ylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68327832
US10774086, Example 28
CID 134551655
US10774086, Example 43
CID 134551665
6-cyclopropyl-3-(2-oxo-4-pyrimidin-2-ylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 150682748
6-methyl-N-(1-methylpyrrolidin-3-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 166627546

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58315003) is (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]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-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCN(c5cccc(C(F)(F)F)n5)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is MJKXCGBQGOFIPW-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H22F3N9O2/c24-23(25,26)16-2-1-3-17(29-16)33-6-8-34(9-7-33)21-31-19-14(10-13-11-18(36)30-20(13)37)12-27-35(19)22(32-21)28-15-4-5-15/h1-3,10,12,15H,4-9,11H2,(H,28,31,32)(H,30,36,37)/b13-10+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 513.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).