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

C24H25F3N8O4 — CID 58314417

IUPAC(3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(Nc4cccc(OCCN5CCOCC5)c4)nc23)C(=O)N1
InChIInChI=1S/C24H25F3N8O4/c25-24(26,27)14-28-23-33-22(32-20-16(13-29-35(20)23)10-15-11-19(36)31-21(15)37)30-17-2-1-3-18(12-17)39-9-6-34-4-7-38-8-5-34/h1-3,10,12-13H,4-9,11,14H2,(H,31,36,37)(H2,28,30,32,33)/b15-10+
InChIKeyWKODKYRAZWQQRD-XNTDXEJSSA-N
MW546.51 g/mol
LogP1.98
Rot. Bonds9

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

(3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314417) has the molecular formula C24H25F3N8O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314417
Molecular FormulaC24H25F3N8O4
Molecular Weight546.51 g/mol
Exact Mass546.20
IUPAC Name(3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(Nc4cccc(OCCN5CCOCC5)c4)nc23)C(=O)N1
InChIInChI=1S/C24H25F3N8O4/c25-24(26,27)14-28-23-33-22(32-20-16(13-29-35(20)23)10-15-11-19(36)31-21(15)37)30-17-2-1-3-18(12-17)39-9-6-34-4-7-38-8-5-34/h1-3,10,12-13H,4-9,11,14H2,(H,31,36,37)(H2,28,30,32,33)/b15-10+
InChIKeyWKODKYRAZWQQRD-XNTDXEJSSA-N
XLogP1.98
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
6-(2,6-dimethylmorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 43845722
N-(2-methoxy-4-pyrrolidin-1-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-(2-ethoxy-4-morpholin-4-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166632148
US11084823, Example 35
CID 149689403
N-(3-(8-cyano-4-(3-ethoxyphenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-ylamino)phenyl)acetamide
CID 44426778
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CID 137631964
(13E,14E)-35-fluoro-17-(methylamino)-4-oxa-2,8-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,2)-benzenacyclononaphan-9-one
CID 155153541
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(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
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CID 53203122

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314417) is (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(Nc4cccc(OCCN5CCOCC5)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is WKODKYRAZWQQRD-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H25F3N8O4/c25-24(26,27)14-28-23-33-22(32-20-16(13-29-35(20)23)10-15-11-19(36)31-21(15)37)30-17-2-1-3-18(12-17)39-9-6-34-4-7-38-8-5-34/h1-3,10,12-13H,4-9,11,14H2,(H,31,36,37)(H2,28,30,32,33)/b15-10+.
What are the key properties of (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 546.51 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[3-(2-morpholin-4-ylethoxy)anilino]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).