(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
C28H27Cl2FN2O4 — CID 140963861
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILES[2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
InChIInChI=1S/C28H27Cl2FN2O4/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-34)9-10-27)33(25(22)35)14-21-8-7-20(30)13-32-21/h3-8,11-13,34,36H,9-10,14-16H2,1-2H3/t28-/m1/s1/i15D2,16D2
InChIKeyWLOCTJJGJPSXJZ-UJIMBEFJSA-N
MW549.46 g/mol
LogP5.40
Rot. Bonds8
About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 140963861) has the molecular formula C28H27Cl2FN2O4 and a molecular weight of 549.46 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one.
Molecular Properties
| Compound Name | (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one |
|---|---|
| PubChem CID | 140963861 |
| Molecular Formula | C28H27Cl2FN2O4 |
| Molecular Weight | 549.46 g/mol |
| Exact Mass | 548.16 |
| IUPAC Name | (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one |
| SMILES | [2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1 |
| InChI | InChI=1S/C28H27Cl2FN2O4/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-34)9-10-27)33(25(22)35)14-21-8-7-20(30)13-32-21/h3-8,11-13,34,36H,9-10,14-16H2,1-2H3/t28-/m1/s1/i15D2,16D2 |
| InChIKey | WLOCTJJGJPSXJZ-UJIMBEFJSA-N |
| XLogP | 5.40 |
| TPSA | 82.89 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 549.46 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one (CID 140963861) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one is [2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The InChIKey is WLOCTJJGJPSXJZ-UJIMBEFJSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O4/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-34)9-10-27)33(25(22)35)14-21-8-7-20(30)13-32-21/h3-8,11-13,34,36H,9-10,14-16H2,1-2H3/t28-/m1/s1/i15D2,16D2.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 549.46 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 140963861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 140963861 — identifiers, structure, computed properties (public domain)
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