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]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

C46H41F2N9O4 — CID 142515013

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]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]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 142515013) has the molecular formula C46H41F2N9O4 and a molecular weight of 821.89 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]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 Name: 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]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: 142515013
• Molecular Formula: C46H41F2N9O4
• Molecular Weight: 821.89 g/mol
• Exact Mass: 821.32
• IUPAC Name: 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]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
• SMILES: Cc1ccccc1[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3c3ccccc3[C@@H]3C[C@@H](F)c4nc(C(=O)C5CC5c5ccccc5[C@@H]5C[C@@H](O)c6nc(C(=O)C7CC7)nn65)nn43)nn21
• InChI: InChI=1S/C46H41F2N9O4/c1-21-8-2-3-9-23(21)34-18-32(47)44-49-42(53-55(34)44)39(60)30-16-28(30)24-10-4-6-12-26(24)35-19-33(48)45-50-43(54-56(35)45)40(61)31-17-29(31)25-11-5-7-13-27(25)36-20-37(58)46-51-41(52-57(36)46)38(59)22-14-15-22/h2-13,22,28-37,58H,14-20H2,1H3/t28?,29?,30?,31?,32-,33+,34-,35-,36-,37+/m0/s1
• InChIKey: UUUGERZAVSUPLP-ZKYAREGXSA-N
• XLogP: 7.37
• TPSA: 163.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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]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]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 142515013) 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]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]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]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)C3CC3c3ccccc3[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]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 UUUGERZAVSUPLP-ZKYAREGXSA-N. The full InChI is InChI=1S/C46H41F2N9O4/c1-21-8-2-3-9-23(21)34-18-32(47)44-49-42(53-55(34)44)39(60)30-16-28(30)24-10-4-6-12-26(24)35-19-33(48)45-50-43(54-56(35)45)40(61)31-17-29(31)25-11-5-7-13-27(25)36-20-37(58)46-51-41(52-57(36)46)38(59)22-14-15-22/h2-13,22,28-37,58H,14-20H2,1H3/t28?,29?,30?,31?,32-,33+,34-,35-,36-,37+/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]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]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 821.89 g/mol, XLogP of 7.37, 11 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]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 142515013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).