4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate
C103H121F12N7O20 — CID 158878918
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate
SMILESCC(C)(C)CC1CC(F)(F)C1.COC(=O)[C@H]1OC(C)(C)[C@@H](C)[C@H]1c1ccc(F)c(F)c1O.COC(=O)c1cc(NC(=O)[C@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2C)ccn1.COC(=O)c1cc(NC(=O)[C@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2O)ccn1.COc1c([C@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)OC(C)(C)[C@H]2C)ccc(F)c1F.Cc1c([C@H]2[C@@H](C(=O)O)OC(C)(C)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H24F2N2O4.C21H23F2N3O4.C21H22F2N2O5.C15H18F2O4.C15H18F2O3.C9H16F2/c1-11-14(6-7-15(23)18(11)24)17-12(2)22(3,4)30-19(17)20(27)26-13-8-9-25-16(10-13)21(28)29-5;1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27;1-10-15(12-5-6-13(22)16(23)17(12)26)18(30-21(10,2)3)19(27)25-11-7-8-24-14(9-11)20(28)29-4;1-7-10(8-5-6-9(16)11(17)12(8)18)13(14(19)20-4)21-15(7,2)3;1-7-9(5-6-10(16)12(7)17)11-8(2)15(3,4)20-13(11)14(18)19;1-8(2,3)4-7-5-9(10,11)6-7/h6-10,12,17,19H,1-5H3,(H,25,26,27);5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28);5-10,15,18,26H,1-4H3,(H,24,25,27);5-7,10,13,18H,1-4H3;5-6,8,11,13H,1-4H3,(H,18,19);7H,4-6H2,1-3H3/t12-,17-,19-;2*10-,15-,18-;7-,10-,13-;8-,11-,13-;/m00000./s1
InChIKeyJCUDUBVJDGDKLB-STRQXRKNSA-N
MW2005.11 g/mol
LogP19.84
Rot. Bonds18
About 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate
4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 158878918) has the molecular formula C103H121F12N7O20 and a molecular weight of 2005.11 g/mol. Its IUPAC name is 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate.
Molecular Properties
| Compound Name | 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate |
|---|---|
| PubChem CID | 158878918 |
| Molecular Formula | C103H121F12N7O20 |
| Molecular Weight | 2005.11 g/mol |
| Exact Mass | 2003.85 |
| IUPAC Name | 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate |
| SMILES | CC(C)(C)CC1CC(F)(F)C1.COC(=O)[C@H]1OC(C)(C)[C@@H](C)[C@H]1c1ccc(F)c(F)c1O.COC(=O)c1cc(NC(=O)[C@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2C)ccn1.COC(=O)c1cc(NC(=O)[C@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2O)ccn1.COc1c([C@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)OC(C)(C)[C@H]2C)ccc(F)c1F.Cc1c([C@H]2[C@@H](C(=O)O)OC(C)(C)[C@H]2C)ccc(F)c1F |
| InChI | InChI=1S/C22H24F2N2O4.C21H23F2N3O4.C21H22F2N2O5.C15H18F2O4.C15H18F2O3.C9H16F2/c1-11-14(6-7-15(23)18(11)24)17-12(2)22(3,4)30-19(17)20(27)26-13-8-9-25-16(10-13)21(28)29-5;1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27;1-10-15(12-5-6-13(22)16(23)17(12)26)18(30-21(10,2)3)19(27)25-11-7-8-24-14(9-11)20(28)29-4;1-7-10(8-5-6-9(16)11(17)12(8)18)13(14(19)20-4)21-15(7,2)3;1-7-9(5-6-10(16)12(7)17)11-8(2)15(3,4)20-13(11)14(18)19;1-8(2,3)4-7-5-9(10,11)6-7/h6-10,12,17,19H,1-5H3,(H,25,26,27);5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28);5-10,15,18,26H,1-4H3,(H,24,25,27);5-7,10,13,18H,1-4H3;5-6,8,11,13H,1-4H3,(H,18,19);7H,4-6H2,1-3H3/t12-,17-,19-;2*10-,15-,18-;7-,10-,13-;8-,11-,13-;/m00000./s1 |
| InChIKey | JCUDUBVJDGDKLB-STRQXRKNSA-N |
| XLogP | 19.84 |
| TPSA | 381.10 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2005.11 |
| LogP ≤ 5 | 19.84 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate (CID 158878918) is 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate is CC(C)(C)CC1CC(F)(F)C1.COC(=O)[C@H]1OC(C)(C)[C@@H](C)[C@H]1c1ccc(F)c(F)c1O.COC(=O)c1cc(NC(=O)[C@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2C)ccn1.COC(=O)c1cc(NC(=O)[C@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2O)ccn1.COc1c([C@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)OC(C)(C)[C@H]2C)ccc(F)c1F.Cc1c([C@H]2[C@@H](C(=O)O)OC(C)(C)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is JCUDUBVJDGDKLB-STRQXRKNSA-N. The full InChI is InChI=1S/C22H24F2N2O4.C21H23F2N3O4.C21H22F2N2O5.C15H18F2O4.C15H18F2O3.C9H16F2/c1-11-14(6-7-15(23)18(11)24)17-12(2)22(3,4)30-19(17)20(27)26-13-8-9-25-16(10-13)21(28)29-5;1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27;1-10-15(12-5-6-13(22)16(23)17(12)26)18(30-21(10,2)3)19(27)25-11-7-8-24-14(9-11)20(28)29-4;1-7-10(8-5-6-9(16)11(17)12(8)18)13(14(19)20-4)21-15(7,2)3;1-7-9(5-6-10(16)12(7)17)11-8(2)15(3,4)20-13(11)14(18)19;1-8(2,3)4-7-5-9(10,11)6-7/h6-10,12,17,19H,1-5H3,(H,25,26,27);5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28);5-10,15,18,26H,1-4H3,(H,24,25,27);5-7,10,13,18H,1-4H3;5-6,8,11,13H,1-4H3,(H,18,19);7H,4-6H2,1-3H3/t12-,17-,19-;2*10-,15-,18-;7-,10-,13-;8-,11-,13-;/m00000./s1.
What are the key properties of 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate?
4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 2005.11 g/mol, XLogP of 19.84, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide;(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate;methyl (2S,3S,4S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5,5-trimethyloxolane-2-carboxylate;methyl 4-[[(2S,3S,4S)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 158878918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158878918 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.