(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H17F3N6O3 — CID 58196583

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)33-15-3-1-2-14(8-15)26-16-9-17(27-13-4-5-13)30-19(28-16)12(10-25-30)6-11-7-18(31)29-20(11)32/h1-3,6,8-10,13,27H,4-5,7H2,(H,26,28)(H,29,31,32)/b11-6+
InChIKeyLGCQRBVOFWZCOC-IZZDOVSWSA-N
MW458.40 g/mol
LogP3.38
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196583) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196583
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)33-15-3-1-2-14(8-15)26-16-9-17(27-13-4-5-13)30-19(28-16)12(10-25-30)6-11-7-18(31)29-20(11)32/h1-3,6,8-10,13,27H,4-5,7H2,(H,26,28)(H,29,31,32)/b11-6+
InChIKeyLGCQRBVOFWZCOC-IZZDOVSWSA-N
XLogP3.38
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196583) is (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is LGCQRBVOFWZCOC-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c22-21(23,24)33-15-3-1-2-14(8-15)26-16-9-17(27-13-4-5-13)30-19(28-16)12(10-25-30)6-11-7-18(31)29-20(11)32/h1-3,6,8-10,13,27H,4-5,7H2,(H,26,28)(H,29,31,32)/b11-6+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 458.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).