2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

C28H26ClFN4O4 — CID 137498046

IUPAC2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILES[2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ncc(C#N)cn2)CC1
InChIInChI=1S/C28H26ClFN4O4/c1-26(2,37)19-9-21-24(22(30)10-19)28(18-3-5-20(29)6-4-18,38-16-27(15-35)7-8-27)34(25(21)36)14-23-32-12-17(11-31)13-33-23/h3-6,9-10,12-13,35,37H,7-8,14-16H2,1-2H3/t28-/m1/s1/i15D2,16D2
InChIKeyXJGKRRJKFHLFEF-UJIMBEFJSA-N
MW541.02 g/mol
LogP4.01
Rot. Bonds8

About 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 137498046) has the molecular formula C28H26ClFN4O4 and a molecular weight of 541.02 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
PubChem CID137498046
Molecular FormulaC28H26ClFN4O4
Molecular Weight541.02 g/mol
Exact Mass540.19
IUPAC Name2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILES[2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ncc(C#N)cn2)CC1
InChIInChI=1S/C28H26ClFN4O4/c1-26(2,37)19-9-21-24(22(30)10-19)28(18-3-5-20(29)6-4-18,38-16-27(15-35)7-8-27)34(25(21)36)14-23-32-12-17(11-31)13-33-23/h3-6,9-10,12-13,35,37H,7-8,14-16H2,1-2H3/t28-/m1/s1/i15D2,16D2
InChIKeyXJGKRRJKFHLFEF-UJIMBEFJSA-N
XLogP4.01
TPSA119.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.02
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (CID 137498046) is 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is [2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ncc(C#N)cn2)CC1.
What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is XJGKRRJKFHLFEF-UJIMBEFJSA-N. The full InChI is InChI=1S/C28H26ClFN4O4/c1-26(2,37)19-9-21-24(22(30)10-19)28(18-3-5-20(29)6-4-18,38-16-27(15-35)7-8-27)34(25(21)36)14-23-32-12-17(11-31)13-33-23/h3-6,9-10,12-13,35,37H,7-8,14-16H2,1-2H3/t28-/m1/s1/i15D2,16D2.
What are the key properties of 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 541.02 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 137498046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).