(2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C27H27ClF3N7O3 — CID 87750189

IUPAC(2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4/C[C@@H]5CN(C(=O)OC(=O)C(F)(F)F)C[C@@H]5C4)c23)CC1
InChIInChI=1S/C27H27ClF3N7O3/c1-15-2-3-19(28)11-21(15)36-4-6-37(7-5-36)24-22-20(34-35-23(22)32-14-33-24)10-16-8-17-12-38(13-18(17)9-16)26(40)41-25(39)27(29,30)31/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,32,33,34,35)/b16-10-/t17-,18+/m1/s1
InChIKeyLYYJFUYMYGVBFS-ZPAVISGNSA-N
MW590.01 g/mol
LogP4.59
Rot. Bonds3

About (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

(2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 87750189) has the molecular formula C27H27ClF3N7O3 and a molecular weight of 590.01 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID87750189
Molecular FormulaC27H27ClF3N7O3
Molecular Weight590.01 g/mol
Exact Mass589.18
IUPAC Name(2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4/C[C@@H]5CN(C(=O)OC(=O)C(F)(F)F)C[C@@H]5C4)c23)CC1
InChIInChI=1S/C27H27ClF3N7O3/c1-15-2-3-19(28)11-21(15)36-4-6-37(7-5-36)24-22-20(34-35-23(22)32-14-33-24)10-16-8-17-12-38(13-18(17)9-16)26(40)41-25(39)27(29,30)31/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,32,33,34,35)/b16-10-/t17-,18+/m1/s1
InChIKeyLYYJFUYMYGVBFS-ZPAVISGNSA-N
XLogP4.59
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 87750189) is (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4/C[C@@H]5CN(C(=O)OC(=O)C(F)(F)F)C[C@@H]5C4)c23)CC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is LYYJFUYMYGVBFS-ZPAVISGNSA-N. The full InChI is InChI=1S/C27H27ClF3N7O3/c1-15-2-3-19(28)11-21(15)36-4-6-37(7-5-36)24-22-20(34-35-23(22)32-14-33-24)10-16-8-17-12-38(13-18(17)9-16)26(40)41-25(39)27(29,30)31/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,32,33,34,35)/b16-10-/t17-,18+/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
(2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 590.01 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 87750189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).