(2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol

C31H26F3IN4O3 — CID 176760685

About (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol

(2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol (PubChem CID 176760685) has the molecular formula C31H26F3IN4O3 and a molecular weight of 686.47 g/mol. Its IUPAC name is (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol
• PubChem CID: 176760685
• Molecular Formula: C31H26F3IN4O3
• Molecular Weight: 686.47 g/mol
• Exact Mass: 686.10
• IUPAC Name: (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol
• SMILES: COc1ccc(C(Nc2ncnn3c([C@@H]4O[C@](F)(CI)[C@@H](O)C4(F)F)ccc23)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H26F3IN4O3/c1-41-23-14-12-22(13-15-23)30(20-8-4-2-5-9-20,21-10-6-3-7-11-21)38-27-25-17-16-24(39(25)37-19-36-27)26-31(33,34)28(40)29(32,18-35)42-26/h2-17,19,26,28,40H,18H2,1H3,(H,36,37,38)/t26-,28+,29+/m0/s1
• InChIKey: SLCFKVMHPCPUHP-WIIGKZCBSA-N
• XLogP: 6.31
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.47
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol?

The IUPAC name of (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol (CID 176760685) is (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol.

What is the SMILES notation for (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol?

The canonical SMILES for (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol is COc1ccc(C(Nc2ncnn3c([C@@H]4O[C@](F)(CI)[C@@H](O)C4(F)F)ccc23)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol?

The InChIKey is SLCFKVMHPCPUHP-WIIGKZCBSA-N. The full InChI is InChI=1S/C31H26F3IN4O3/c1-41-23-14-12-22(13-15-23)30(20-8-4-2-5-9-20,21-10-6-3-7-11-21)38-27-25-17-16-24(39(25)37-19-36-27)26-31(33,34)28(40)29(32,18-35)42-26/h2-17,19,26,28,40H,18H2,1H3,(H,36,37,38)/t26-,28+,29+/m0/s1.

What are the key properties of (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol?

(2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol has a molecular weight of 686.47 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol is sourced from PubChem (CID 176760685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).