2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride

C47H45ClF8N8O5 — CID 142767492

About 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride

2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride (PubChem CID 142767492) has the molecular formula C47H45ClF8N8O5 and a molecular weight of 989.36 g/mol. Its IUPAC name is 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride
• PubChem CID: 142767492
• Molecular Formula: C47H45ClF8N8O5
• Molecular Weight: 989.36 g/mol
• Exact Mass: 988.31
• IUPAC Name: 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride
• SMILES: COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C5(c6ccc(-c7cc8n(n7)[C@@H](C(F)(F)F)C[C@@H](c7ccc(OC)c(OC)c7)N8)cc6F)CNCCN5C=O)c(F)c4)cc3N2)cc1OC.Cl
• InChI: InChI=1S/C47H44F8N8O5.ClH/c1-65-37-11-7-27(17-39(37)67-3)33-19-41(46(50,51)52)62-43(57-33)21-35(59-62)25-5-9-29(31(48)15-25)45(23-56-13-14-61(45)24-64)30-10-6-26(16-32(30)49)36-22-44-58-34(20-42(47(53,54)55)63(44)60-36)28-8-12-38(66-2)40(18-28)68-4;/h5-12,15-18,21-22,24,33-34,41-42,56-58H,13-14,19-20,23H2,1-4H3;1H/t33-,34-,41+,42+;/m0./s1
• InChIKey: YTVNUPBOEICPOC-GLYSWAPISA-N
• XLogP: 9.77
• TPSA: 128.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.36
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride?

The IUPAC name of 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride (CID 142767492) is 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride.

What is the SMILES notation for 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride?

The canonical SMILES for 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C5(c6ccc(-c7cc8n(n7)[C@@H](C(F)(F)F)C[C@@H](c7ccc(OC)c(OC)c7)N8)cc6F)CNCCN5C=O)c(F)c4)cc3N2)cc1OC.Cl.

What is the InChIKey of 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride?

The InChIKey is YTVNUPBOEICPOC-GLYSWAPISA-N. The full InChI is InChI=1S/C47H44F8N8O5.ClH/c1-65-37-11-7-27(17-39(37)67-3)33-19-41(46(50,51)52)62-43(57-33)21-35(59-62)25-5-9-29(31(48)15-25)45(23-56-13-14-61(45)24-64)30-10-6-26(16-32(30)49)36-22-44-58-34(20-42(47(53,54)55)63(44)60-36)28-8-12-38(66-2)40(18-28)68-4;/h5-12,15-18,21-22,24,33-34,41-42,56-58H,13-14,19-20,23H2,1-4H3;1H/t33-,34-,41+,42+;/m0./s1.

What are the key properties of 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride?

2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride has a molecular weight of 989.36 g/mol, XLogP of 9.77, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 142767492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).