(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-carboxylic acid;2,2,2-trifluoroacetic acid

C27H29ClF3N7O4 — CID 69245176

IUPAC(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-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@@H]5CN(C(=O)O)C[C@@H]5C4)c23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClN7O2.C2HF3O2/c1-15-2-3-19(26)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-33(25(34)35)13-18(17)9-16;3-2(4,5)1(6)7/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,34,35)(H,27,28,29,30);(H,6,7)/b16-10-;/t17-,18+;/m0./s1
InChIKeyHAYJGRIBUZYYBZ-CVHDDWBNSA-N
MW608.02 g/mol
LogP4.68
Rot. Bonds3

About (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-carboxylic acid;2,2,2-trifluoroacetic acid

(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-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69245176) has the molecular formula C27H29ClF3N7O4 and a molecular weight of 608.02 g/mol. Its IUPAC name is (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-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(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-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69245176
Molecular FormulaC27H29ClF3N7O4
Molecular Weight608.02 g/mol
Exact Mass607.19
IUPAC Name(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-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@@H]5CN(C(=O)O)C[C@@H]5C4)c23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClN7O2.C2HF3O2/c1-15-2-3-19(26)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-33(25(34)35)13-18(17)9-16;3-2(4,5)1(6)7/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,34,35)(H,27,28,29,30);(H,6,7)/b16-10-;/t17-,18+;/m0./s1
InChIKeyHAYJGRIBUZYYBZ-CVHDDWBNSA-N
XLogP4.68
TPSA138.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.02
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (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-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69245176) is (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-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (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-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (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-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@@H]5CN(C(=O)O)C[C@@H]5C4)c23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (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-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HAYJGRIBUZYYBZ-CVHDDWBNSA-N. The full InChI is InChI=1S/C25H28ClN7O2.C2HF3O2/c1-15-2-3-19(26)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-33(25(34)35)13-18(17)9-16;3-2(4,5)1(6)7/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,34,35)(H,27,28,29,30);(H,6,7)/b16-10-;/t17-,18+;/m0./s1.
What are the key properties of (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-carboxylic acid;2,2,2-trifluoroacetic acid?
(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-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 608.02 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69245176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).