cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone

C32H31FN6O3 — CID 137412479

IUPACcyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone
SMILESCc1ccccc1[C@@H]1C[C@@H](O)c2nc(C(=O)C3CC3Cc3ccccc3[C@@H]3C[C@@H](F)c4nc(C(=O)C5CC5)nn43)nn21
InChIInChI=1S/C32H31FN6O3/c1-16-6-2-4-8-20(16)25-15-26(40)32-35-30(37-39(25)32)28(42)22-13-19(22)12-18-7-3-5-9-21(18)24-14-23(33)31-34-29(36-38(24)31)27(41)17-10-11-17/h2-9,17,19,22-26,40H,10-15H2,1H3/t19?,22?,23-,24+,25+,26-/m1/s1
InChIKeyCQMQPEMXPFQIHW-RLDHVQJGSA-N
MW566.64 g/mol
LogP4.86
Rot. Bonds8

About cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone

cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone (PubChem CID 137412479) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone
PubChem CID137412479
Molecular FormulaC32H31FN6O3
Molecular Weight566.64 g/mol
Exact Mass566.24
IUPAC Namecyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone
SMILESCc1ccccc1[C@@H]1C[C@@H](O)c2nc(C(=O)C3CC3Cc3ccccc3[C@@H]3C[C@@H](F)c4nc(C(=O)C5CC5)nn43)nn21
InChIInChI=1S/C32H31FN6O3/c1-16-6-2-4-8-20(16)25-15-26(40)32-35-30(37-39(25)32)28(42)22-13-19(22)12-18-7-3-5-9-21(18)24-14-23(33)31-34-29(36-38(24)31)27(41)17-10-11-17/h2-9,17,19,22-26,40H,10-15H2,1H3/t19?,22?,23-,24+,25+,26-/m1/s1
InChIKeyCQMQPEMXPFQIHW-RLDHVQJGSA-N
XLogP4.86
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone (CID 137412479) is cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone is Cc1ccccc1[C@@H]1C[C@@H](O)c2nc(C(=O)C3CC3Cc3ccccc3[C@@H]3C[C@@H](F)c4nc(C(=O)C5CC5)nn43)nn21.
What is the InChIKey of cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone?
The InChIKey is CQMQPEMXPFQIHW-RLDHVQJGSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-16-6-2-4-8-20(16)25-15-26(40)32-35-30(37-39(25)32)28(42)22-13-19(22)12-18-7-3-5-9-21(18)24-14-23(33)31-34-29(36-38(24)31)27(41)17-10-11-17/h2-9,17,19,22-26,40H,10-15H2,1H3/t19?,22?,23-,24+,25+,26-/m1/s1.
What are the key properties of cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone?
cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone has a molecular weight of 566.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7R)-7-fluoro-5-[2-[[2-[(5S,7R)-7-hydroxy-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]triazol-2-yl]methanone is sourced from PubChem (CID 137412479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).