2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione

C29H24F2N4O5 — CID 122482668

IUPAC2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](c2ccc(F)c(F)c2)N2C(=O)c3ccccc3C2=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C29H24F2N4O5/c1-14-16-10-11-34(25(16)33-13-32-14)28-24-23(39-29(2,3)40-24)22(38-28)21(15-8-9-19(30)20(31)12-15)35-26(36)17-6-4-5-7-18(17)27(35)37/h4-13,21-24,28H,1-3H3/t21-,22+,23+,24+,28+/m0/s1
InChIKeyJSCZHIYLUJDLFJ-WEQGDAHASA-N
MW546.53 g/mol
LogP4.47
Rot. Bonds4

About 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione

2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione (PubChem CID 122482668) has the molecular formula C29H24F2N4O5 and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione
PubChem CID122482668
Molecular FormulaC29H24F2N4O5
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC Name2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](c2ccc(F)c(F)c2)N2C(=O)c3ccccc3C2=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C29H24F2N4O5/c1-14-16-10-11-34(25(16)33-13-32-14)28-24-23(39-29(2,3)40-24)22(38-28)21(15-8-9-19(30)20(31)12-15)35-26(36)17-6-4-5-7-18(17)27(35)37/h4-13,21-24,28H,1-3H3/t21-,22+,23+,24+,28+/m0/s1
InChIKeyJSCZHIYLUJDLFJ-WEQGDAHASA-N
XLogP4.47
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione (CID 122482668) is 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](c2ccc(F)c(F)c2)N2C(=O)c3ccccc3C2=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione?
The InChIKey is JSCZHIYLUJDLFJ-WEQGDAHASA-N. The full InChI is InChI=1S/C29H24F2N4O5/c1-14-16-10-11-34(25(16)33-13-32-14)28-24-23(39-29(2,3)40-24)22(38-28)21(15-8-9-19(30)20(31)12-15)35-26(36)17-6-4-5-7-18(17)27(35)37/h4-13,21-24,28H,1-3H3/t21-,22+,23+,24+,28+/m0/s1.
What are the key properties of 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione?
2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione has a molecular weight of 546.53 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 122482668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).