(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C27H28F2N6O4S — CID 58315006

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CS(=O)(=O)c5ccc(F)cc5F)CC4)nc23)C(=O)N1
InChIInChI=1S/C27H28F2N6O4S/c28-18-3-8-22(21(29)11-18)40(38,39)14-15-1-4-19(5-2-15)31-23-12-24(32-20-6-7-20)35-26(33-23)17(13-30-35)9-16-10-25(36)34-27(16)37/h3,8-9,11-13,15,19-20,32H,1-2,4-7,10,14H2,(H,31,33)(H,34,36,37)/b16-9+
InChIKeyRGYKBZGPAVGBOR-CXUHLZMHSA-N
MW570.62 g/mol
LogP3.46
Rot. Bonds8

About (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315006) has the molecular formula C27H28F2N6O4S and a molecular weight of 570.62 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315006
Molecular FormulaC27H28F2N6O4S
Molecular Weight570.62 g/mol
Exact Mass570.19
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CS(=O)(=O)c5ccc(F)cc5F)CC4)nc23)C(=O)N1
InChIInChI=1S/C27H28F2N6O4S/c28-18-3-8-22(21(29)11-18)40(38,39)14-15-1-4-19(5-2-15)31-23-12-24(32-20-6-7-20)35-26(33-23)17(13-30-35)9-16-10-25(36)34-27(16)37/h3,8-9,11-13,15,19-20,32H,1-2,4-7,10,14H2,(H,31,33)(H,34,36,37)/b16-9+
InChIKeyRGYKBZGPAVGBOR-CXUHLZMHSA-N
XLogP3.46
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.46
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-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

N-[2-(4-fluorophenyl)sulfonylethyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46974590
N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56945038
(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196440
(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196449
(3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196475
(3E)-3-[[7-(cyclopropylamino)-5-[2-(2,3-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196520
(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196521
(3E)-3-[[7-(cyclopropylamino)-5-[2-(2,6-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196564
(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196654
(3E)-3-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196691
(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196698
(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196701

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315006) is (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CS(=O)(=O)c5ccc(F)cc5F)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is RGYKBZGPAVGBOR-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H28F2N6O4S/c28-18-3-8-22(21(29)11-18)40(38,39)14-15-1-4-19(5-2-15)31-23-12-24(32-20-6-7-20)35-26(33-23)17(13-30-35)9-16-10-25(36)34-27(16)37/h3,8-9,11-13,15,19-20,32H,1-2,4-7,10,14H2,(H,31,33)(H,34,36,37)/b16-9+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 570.62 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).