2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

C31H28ClFN6O4 — CID 135282956

IUPAC2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1
InChIInChI=1S/C31H28ClFN6O4/c1-3-30(41,26-15-38(2)18-37-26)21-10-24-28(25(33)11-21)31(43-23-8-9-42-17-23,20-4-6-22(32)7-5-20)39(29(24)40)16-27-35-13-19(12-34)14-36-27/h4-7,10-11,13-15,18,23,41H,3,8-9,16-17H2,1-2H3/t23-,30?,31+/m0/s1
InChIKeyXUQLKCXDANADHI-GMMQIRHLSA-N
MW603.05 g/mol
LogP4.18
Rot. Bonds8

About 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 135282956) has the molecular formula C31H28ClFN6O4 and a molecular weight of 603.05 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
PubChem CID135282956
Molecular FormulaC31H28ClFN6O4
Molecular Weight603.05 g/mol
Exact Mass602.18
IUPAC Name2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1
InChIInChI=1S/C31H28ClFN6O4/c1-3-30(41,26-15-38(2)18-37-26)21-10-24-28(25(33)11-21)31(43-23-8-9-42-17-23,20-4-6-22(32)7-5-20)39(29(24)40)16-27-35-13-19(12-34)14-36-27/h4-7,10-11,13-15,18,23,41H,3,8-9,16-17H2,1-2H3/t23-,30?,31+/m0/s1
InChIKeyXUQLKCXDANADHI-GMMQIRHLSA-N
XLogP4.18
TPSA126.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.05
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile (CID 135282956) is 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1.
What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is XUQLKCXDANADHI-GMMQIRHLSA-N. The full InChI is InChI=1S/C31H28ClFN6O4/c1-3-30(41,26-15-38(2)18-37-26)21-10-24-28(25(33)11-21)31(43-23-8-9-42-17-23,20-4-6-22(32)7-5-20)39(29(24)40)16-27-35-13-19(12-34)14-36-27/h4-7,10-11,13-15,18,23,41H,3,8-9,16-17H2,1-2H3/t23-,30?,31+/m0/s1.
What are the key properties of 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 603.05 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135282956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).