2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
C55H58F9IN21O10- — CID 158915750
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESN[I-]CC(CO)C(F)(F)F.O=C(N[C@@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(N[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
InChIInChI=1S/2C18H18F3N7O3.C15H14N6O3.C4H8F3INO/c2*19-18(20,21)13(9-29)25-16(30)11-1-2-12-15(24-11)28(10-3-6-27(12)8-10)17(31)26-14-7-22-4-5-23-14;22-14(23)10-1-2-11-13(18-10)21(9-3-6-20(11)8-9)15(24)19-12-7-16-4-5-17-12;5-4(6,7)3(2-10)1-8-9/h2*1-2,4-5,7,10,13,29H,3,6,8-9H2,(H,25,30)(H,23,26,31);1-2,4-5,7,9H,3,6,8H2,(H,22,23)(H,17,19,24);3,10H,1-2,9H2/q;;;-1/t10-,13+;10-,13-;9-;/m000./s1
InChIKeyVUZGLLIRIFKZDG-AIQFFFSJSA-N
MW1471.09 g/mol
LogP0.63
Rot. Bonds13
About 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 158915750) has the molecular formula C55H58F9IN21O10- and a molecular weight of 1471.09 g/mol. Its IUPAC name is 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
Molecular Properties
| Compound Name | 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide |
|---|---|
| PubChem CID | 158915750 |
| Molecular Formula | C55H58F9IN21O10- |
| Molecular Weight | 1471.09 g/mol |
| Exact Mass | 1470.36 |
| IUPAC Name | 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide |
| SMILES | N[I-]CC(CO)C(F)(F)F.O=C(N[C@@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(N[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1 |
| InChI | InChI=1S/2C18H18F3N7O3.C15H14N6O3.C4H8F3INO/c2*19-18(20,21)13(9-29)25-16(30)11-1-2-12-15(24-11)28(10-3-6-27(12)8-10)17(31)26-14-7-22-4-5-23-14;22-14(23)10-1-2-11-13(18-10)21(9-3-6-20(11)8-9)15(24)19-12-7-16-4-5-17-12;5-4(6,7)3(2-10)1-8-9/h2*1-2,4-5,7,10,13,29H,3,6,8-9H2,(H,25,30)(H,23,26,31);1-2,4-5,7,9H,3,6,8H2,(H,22,23)(H,17,19,24);3,10H,1-2,9H2/q;;;-1/t10-,13+;10-,13-;9-;/m000./s1 |
| InChIKey | VUZGLLIRIFKZDG-AIQFFFSJSA-N |
| XLogP | 0.63 |
| TPSA | 404.96 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1471.09 |
| LogP ≤ 5 | 0.63 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 158915750) is 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is N[I-]CC(CO)C(F)(F)F.O=C(N[C@@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(N[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.
What is the InChIKey of 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is VUZGLLIRIFKZDG-AIQFFFSJSA-N. The full InChI is InChI=1S/2C18H18F3N7O3.C15H14N6O3.C4H8F3INO/c2*19-18(20,21)13(9-29)25-16(30)11-1-2-12-15(24-11)28(10-3-6-27(12)8-10)17(31)26-14-7-22-4-5-23-14;22-14(23)10-1-2-11-13(18-10)21(9-3-6-20(11)8-9)15(24)19-12-7-16-4-5-17-12;5-4(6,7)3(2-10)1-8-9/h2*1-2,4-5,7,10,13,29H,3,6,8-9H2,(H,25,30)(H,23,26,31);1-2,4-5,7,9H,3,6,8H2,(H,22,23)(H,17,19,24);3,10H,1-2,9H2/q;;;-1/t10-,13+;10-,13-;9-;/m000./s1.
What are the key properties of 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 1471.09 g/mol, XLogP of 0.63, 13 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminoiodanuidylmethyl)-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 158915750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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