2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile

C32H25FN6O — CID 172601591

IUPAC2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc2ccc(-c3ncccn3)cc2n1[C@@H]1CCC[C@H](N2Cc3ccc(F)cc3C2=O)C1
InChIInChI=1S/C32H25FN6O/c33-23-11-9-22-19-38(32(40)27(22)16-23)24-6-3-7-25(17-24)39-29-15-20(30-35-13-4-14-36-30)10-12-28(29)37-31(39)26-8-2-1-5-21(26)18-34/h1-2,4-5,8-16,24-25H,3,6-7,17,19H2/t24-,25+/m0/s1
InChIKeyWLMXLMZHRZBEJO-LOSJGSFVSA-N
MW528.59 g/mol
LogP6.31
Rot. Bonds4

About 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile

2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile (PubChem CID 172601591) has the molecular formula C32H25FN6O and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile
PubChem CID172601591
Molecular FormulaC32H25FN6O
Molecular Weight528.59 g/mol
Exact Mass528.21
IUPAC Name2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc2ccc(-c3ncccn3)cc2n1[C@@H]1CCC[C@H](N2Cc3ccc(F)cc3C2=O)C1
InChIInChI=1S/C32H25FN6O/c33-23-11-9-22-19-38(32(40)27(22)16-23)24-6-3-7-25(17-24)39-29-15-20(30-35-13-4-14-36-30)10-12-28(29)37-31(39)26-8-2-1-5-21(26)18-34/h1-2,4-5,8-16,24-25H,3,6-7,17,19H2/t24-,25+/m0/s1
InChIKeyWLMXLMZHRZBEJO-LOSJGSFVSA-N
XLogP6.31
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile?
The IUPAC name of 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile (CID 172601591) is 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile?
The canonical SMILES for 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile is N#Cc1ccccc1-c1nc2ccc(-c3ncccn3)cc2n1[C@@H]1CCC[C@H](N2Cc3ccc(F)cc3C2=O)C1.
What is the InChIKey of 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile?
The InChIKey is WLMXLMZHRZBEJO-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H25FN6O/c33-23-11-9-22-19-38(32(40)27(22)16-23)24-6-3-7-25(17-24)39-29-15-20(30-35-13-4-14-36-30)10-12-28(29)37-31(39)26-8-2-1-5-21(26)18-34/h1-2,4-5,8-16,24-25H,3,6-7,17,19H2/t24-,25+/m0/s1.
What are the key properties of 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile?
2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile has a molecular weight of 528.59 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,3S)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexyl]-6-pyrimidin-2-ylbenzimidazol-2-yl]benzonitrile is sourced from PubChem (CID 172601591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).