cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C47H43F2N9O4 — CID 137412637

IUPACcyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCc1ccccc1[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3Cc3ccccc3[C@@H]3C[C@@H](F)c4nc(C(=O)C5CC5c5ccccc5[C@@H]5C[C@@H](O)c6nc(C(=O)C7CC7)nn65)nn43)nn21
InChIInChI=1S/C47H43F2N9O4/c1-22-8-2-4-10-26(22)35-19-33(48)45-50-43(54-56(35)45)40(61)30-17-25(30)16-24-9-3-5-11-27(24)36-20-34(49)46-51-44(55-57(36)46)41(62)32-18-31(32)28-12-6-7-13-29(28)37-21-38(59)47-52-42(53-58(37)47)39(60)23-14-15-23/h2-13,23,25,30-38,59H,14-21H2,1H3/t25?,30?,31?,32?,33-,34+,35-,36-,37-,38+/m0/s1
InChIKeyPDLBALILOTZFFU-SPRACYGPSA-N
MW835.92 g/mol
LogP7.44
Rot. Bonds12

About cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137412637) has the molecular formula C47H43F2N9O4 and a molecular weight of 835.92 g/mol. Its IUPAC name is cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137412637
Molecular FormulaC47H43F2N9O4
Molecular Weight835.92 g/mol
Exact Mass835.34
IUPAC Namecyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCc1ccccc1[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3Cc3ccccc3[C@@H]3C[C@@H](F)c4nc(C(=O)C5CC5c5ccccc5[C@@H]5C[C@@H](O)c6nc(C(=O)C7CC7)nn65)nn43)nn21
InChIInChI=1S/C47H43F2N9O4/c1-22-8-2-4-10-26(22)35-19-33(48)45-50-43(54-56(35)45)40(61)30-17-25(30)16-24-9-3-5-11-27(24)36-20-34(49)46-51-44(55-57(36)46)41(62)32-18-31(32)28-12-6-7-13-29(28)37-21-38(59)47-52-42(53-58(37)47)39(60)23-14-15-23/h2-13,23,25,30-38,59H,14-21H2,1H3/t25?,30?,31?,32?,33-,34+,35-,36-,37-,38+/m0/s1
InChIKeyPDLBALILOTZFFU-SPRACYGPSA-N
XLogP7.44
TPSA163.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.92
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137412637) is cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is Cc1ccccc1[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3Cc3ccccc3[C@@H]3C[C@@H](F)c4nc(C(=O)C5CC5c5ccccc5[C@@H]5C[C@@H](O)c6nc(C(=O)C7CC7)nn65)nn43)nn21.
What is the InChIKey of cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is PDLBALILOTZFFU-SPRACYGPSA-N. The full InChI is InChI=1S/C47H43F2N9O4/c1-22-8-2-4-10-26(22)35-19-33(48)45-50-43(54-56(35)45)40(61)30-17-25(30)16-24-9-3-5-11-27(24)36-20-34(49)46-51-44(55-57(36)46)41(62)32-18-31(32)28-12-6-7-13-29(28)37-21-38(59)47-52-42(53-58(37)47)39(60)23-14-15-23/h2-13,23,25,30-38,59H,14-21H2,1H3/t25?,30?,31?,32?,33-,34+,35-,36-,37-,38+/m0/s1.
What are the key properties of cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 835.92 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7R)-5-[2-[2-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbonyl]cyclopropyl]phenyl]-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137412637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).