[3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate

C33H36F2N6O5S2 — CID 162004648

About [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate

[3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate (PubChem CID 162004648) has the molecular formula C33H36F2N6O5S2 and a molecular weight of 698.82 g/mol. Its IUPAC name is [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
• PubChem CID: 162004648
• Molecular Formula: C33H36F2N6O5S2
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.22
• IUPAC Name: [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1CC(Sc2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)C1.O=S(=O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC(CO)C1
• InChI: InChI=1S/C17H18FN3O2S.C16H18FN3O3S/c1-23-16(22)11-7-12(8-11)24-17-19-15-13(18)9-14(21(15)20-17)10-5-3-2-4-6-10;17-13-8-14(11-4-2-1-3-5-11)20-15(13)18-16(19-20)24(22,23)12-6-10(7-12)9-21/h2-6,11-14H,7-9H2,1H3;1-5,10,12-14,21H,6-9H2/t11?,12?,13-,14-;10?,12?,13-,14-/m00/s1
• InChIKey: YSRAIMCZGNYFMQ-RSPKAAOUSA-N
• XLogP: 5.15
• TPSA: 142.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate?

The IUPAC name of [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate (CID 162004648) is [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate.

What is the SMILES notation for [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate?

The canonical SMILES for [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate is COC(=O)C1CC(Sc2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)C1.O=S(=O)(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC(CO)C1.

What is the InChIKey of [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate?

The InChIKey is YSRAIMCZGNYFMQ-RSPKAAOUSA-N. The full InChI is InChI=1S/C17H18FN3O2S.C16H18FN3O3S/c1-23-16(22)11-7-12(8-11)24-17-19-15-13(18)9-14(21(15)20-17)10-5-3-2-4-6-10;17-13-8-14(11-4-2-1-3-5-11)20-15(13)18-16(19-20)24(22,23)12-6-10(7-12)9-21/h2-6,11-14H,7-9H2,1H3;1-5,10,12-14,21H,6-9H2/t11?,12?,13-,14-;10?,12?,13-,14-/m00/s1.

What are the key properties of [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate?

[3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate has a molecular weight of 698.82 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 162004648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).