[(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C45H46F3N7O3 — CID 99695335

About [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 99695335) has the molecular formula C45H46F3N7O3 and a molecular weight of 789.90 g/mol. Its IUPAC name is [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 99695335
• Molecular Formula: C45H46F3N7O3
• Molecular Weight: 789.90 g/mol
• Exact Mass: 789.36
• IUPAC Name: [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C\c6ccc(N7CCOCC7)cc6)CCC[C@@H]5[C@@H]4c4ccc(N5CCOCC5)cc4)cc3n2)cc1
• InChI: InChI=1S/C45H46F3N7O3/c1-29(2)31-8-10-32(11-9-31)38-27-40(45(46,47)48)54-41(49-38)28-39(50-54)44(56)55-43(33-12-16-36(17-13-33)53-20-24-58-25-21-53)37-5-3-4-34(42(37)51-55)26-30-6-14-35(15-7-30)52-18-22-57-23-19-52/h6-17,26-29,37,43H,3-5,18-25H2,1-2H3/b34-26-/t37-,43-/m0/s1
• InChIKey: PVTAFULPXLMJGV-RDABDKBNSA-N
• XLogP: 8.65
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.90
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 99695335) is [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C\c6ccc(N7CCOCC7)cc6)CCC[C@@H]5[C@@H]4c4ccc(N5CCOCC5)cc4)cc3n2)cc1.

What is the InChIKey of [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is PVTAFULPXLMJGV-RDABDKBNSA-N. The full InChI is InChI=1S/C45H46F3N7O3/c1-29(2)31-8-10-32(11-9-31)38-27-40(45(46,47)48)54-41(49-38)28-39(50-54)44(56)55-43(33-12-16-36(17-13-33)53-20-24-58-25-21-53)37-5-3-4-34(42(37)51-55)26-30-6-14-35(15-7-30)52-18-22-57-23-19-52/h6-17,26-29,37,43H,3-5,18-25H2,1-2H3/b34-26-/t37-,43-/m0/s1.

What are the key properties of [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

[(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 789.90 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 99695335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).