[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C53H48F12N14O3 — CID 160555330

About [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 160555330) has the molecular formula C53H48F12N14O3 and a molecular weight of 1157.04 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 160555330
• Molecular Formula: C53H48F12N14O3
• Molecular Weight: 1157.04 g/mol
• Exact Mass: 1156.38
• IUPAC Name: [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC(C(F)(F)F)n2nccc21.O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC[C@@H]1C(F)(F)F.O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC[C@H]1C(F)(F)F
• InChI: InChI=1S/C19H16F4N6O.2C17H16F4N4O/c20-12-10-13(11-4-2-1-3-5-11)28-17(12)25-16(26-28)18(30)27-9-7-14(19(21,22)23)29-15(27)6-8-24-29;2*18-11-9-12(10-5-2-1-3-6-10)25-15(11)22-14(23-25)16(26)24-8-4-7-13(24)17(19,20)21/h1-6,8,12-14H,7,9-10H2;2*1-3,5-6,11-13H,4,7-9H2/t12-,13-,14?;11-,12-,13+;11-,12-,13-/m000/s1
• InChIKey: QYPMBZSZRYEAJA-IHZWAWJISA-N
• XLogP: 10.53
• TPSA: 170.88 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.04
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 160555330) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC(C(F)(F)F)n2nccc21.O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC[C@@H]1C(F)(F)F.O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC[C@H]1C(F)(F)F.

What is the InChIKey of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?

The InChIKey is QYPMBZSZRYEAJA-IHZWAWJISA-N. The full InChI is InChI=1S/C19H16F4N6O.2C17H16F4N4O/c20-12-10-13(11-4-2-1-3-5-11)28-17(12)25-16(26-28)18(30)27-9-7-14(19(21,22)23)29-15(27)6-8-24-29;2*18-11-9-12(10-5-2-1-3-6-10)25-15(11)22-14(23-25)16(26)24-8-4-7-13(24)17(19,20)21/h1-6,8,12-14H,7,9-10H2;2*1-3,5-6,11-13H,4,7-9H2/t12-,13-,14?;11-,12-,13+;11-,12-,13-/m000/s1.

What are the key properties of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 1157.04 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 160555330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).