[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate

C32H26Cl2FN3O3 — CID 158484740

IUPAC[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
SMILESC[C@@H]1[C@H](C)[C@@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)O[C@H]1n1cc(F)c2c(Cl)ncnc21
InChIInChI=1S/C32H26Cl2FN3O3/c1-18-19(2)31(38-16-25(35)26-29(34)36-17-37-30(26)38)40-27(18)28(22-12-14-24(33)15-13-22)41-32(39)23-10-8-21(9-11-23)20-6-4-3-5-7-20/h3-19,27-28,31H,1-2H3/t18-,19+,27-,28+,31+/m0/s1
InChIKeyISYUPHVVDUWUDJ-BVFDVRSOSA-N
MW590.48 g/mol
LogP8.31
Rot. Bonds6

About [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate

[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate (PubChem CID 158484740) has the molecular formula C32H26Cl2FN3O3 and a molecular weight of 590.48 g/mol. Its IUPAC name is [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
PubChem CID158484740
Molecular FormulaC32H26Cl2FN3O3
Molecular Weight590.48 g/mol
Exact Mass589.13
IUPAC Name[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
SMILESC[C@@H]1[C@H](C)[C@@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)O[C@H]1n1cc(F)c2c(Cl)ncnc21
InChIInChI=1S/C32H26Cl2FN3O3/c1-18-19(2)31(38-16-25(35)26-29(34)36-17-37-30(26)38)40-27(18)28(22-12-14-24(33)15-13-22)41-32(39)23-10-8-21(9-11-23)20-6-4-3-5-7-20/h3-19,27-28,31H,1-2H3/t18-,19+,27-,28+,31+/m0/s1
InChIKeyISYUPHVVDUWUDJ-BVFDVRSOSA-N
XLogP8.31
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?
The IUPAC name of [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate (CID 158484740) is [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate.
What is the SMILES notation for [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?
The canonical SMILES for [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate is C[C@@H]1[C@H](C)[C@@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)O[C@H]1n1cc(F)c2c(Cl)ncnc21.
What is the InChIKey of [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?
The InChIKey is ISYUPHVVDUWUDJ-BVFDVRSOSA-N. The full InChI is InChI=1S/C32H26Cl2FN3O3/c1-18-19(2)31(38-16-25(35)26-29(34)36-17-37-30(26)38)40-27(18)28(22-12-14-24(33)15-13-22)41-32(39)23-10-8-21(9-11-23)20-6-4-3-5-7-20/h3-19,27-28,31H,1-2H3/t18-,19+,27-,28+,31+/m0/s1.
What are the key properties of [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?
[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate has a molecular weight of 590.48 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate is sourced from PubChem (CID 158484740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).