4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid
C36H33F6N3O6S — CID 156851924
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccncc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H33F6N3O6S/c1-36(2,3)24-12-19(11-23(13-24)20-5-6-20)16-45(26-8-7-21(35(47)48)14-27(26)51-4)28(46)18-44(17-22-9-10-43-15-25(22)37)52(49,50)34-32(41)30(39)29(38)31(40)33(34)42/h7-15,20H,5-6,16-18H2,1-4H3,(H,47,48)
InChIKeyCOYJDDLSFKUCEG-UHFFFAOYSA-N
MW749.73 g/mol
LogP7.22
Rot. Bonds12
About 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid (PubChem CID 156851924) has the molecular formula C36H33F6N3O6S and a molecular weight of 749.73 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid.
Molecular Properties
| Compound Name | 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid |
|---|---|
| PubChem CID | 156851924 |
| Molecular Formula | C36H33F6N3O6S |
| Molecular Weight | 749.73 g/mol |
| Exact Mass | 749.20 |
| IUPAC Name | 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid |
| SMILES | COc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccncc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C36H33F6N3O6S/c1-36(2,3)24-12-19(11-23(13-24)20-5-6-20)16-45(26-8-7-21(35(47)48)14-27(26)51-4)28(46)18-44(17-22-9-10-43-15-25(22)37)52(49,50)34-32(41)30(39)29(38)31(40)33(34)42/h7-15,20H,5-6,16-18H2,1-4H3,(H,47,48) |
| InChIKey | COYJDDLSFKUCEG-UHFFFAOYSA-N |
| XLogP | 7.22 |
| TPSA | 117.11 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 749.73 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid (CID 156851924) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccncc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid?
The InChIKey is COYJDDLSFKUCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F6N3O6S/c1-36(2,3)24-12-19(11-23(13-24)20-5-6-20)16-45(26-8-7-21(35(47)48)14-27(26)51-4)28(46)18-44(17-22-9-10-43-15-25(22)37)52(49,50)34-32(41)30(39)29(38)31(40)33(34)42/h7-15,20H,5-6,16-18H2,1-4H3,(H,47,48).
What are the key properties of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid?
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid has a molecular weight of 749.73 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 156851924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156851924 — identifiers, structure, computed properties (public domain)
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