4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

C28H25F2N3O2 — CID 135339357

IUPAC4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C28H25F2N3O2/c1-35-9-8-17-2-6-24(27(30)10-17)23-7-5-19(28(34)33-16-21-13-22(33)15-32-21)11-25(23)18-3-4-20(14-31)26(29)12-18/h2-7,10-12,21-22,32H,8-9,13,15-16H2,1H3/t21-,22-/m0/s1
InChIKeyXGRNCSTVYMXSHX-VXKWHMMOSA-N
MW473.52 g/mol
LogP4.55
Rot. Bonds6

About 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339357) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339357
Molecular FormulaC28H25F2N3O2
Molecular Weight473.52 g/mol
Exact Mass473.19
IUPAC Name4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C28H25F2N3O2/c1-35-9-8-17-2-6-24(27(30)10-17)23-7-5-19(28(34)33-16-21-13-22(33)15-32-21)11-25(23)18-3-4-20(14-31)26(29)12-18/h2-7,10-12,21-22,32H,8-9,13,15-16H2,1H3/t21-,22-/m0/s1
InChIKeyXGRNCSTVYMXSHX-VXKWHMMOSA-N
XLogP4.55
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 21
CID 135339665
US10723742, Example 166
CID 135339830
US10723742, Example 144
CID 155883762
US11510915, Example 155
CID 166594674
(R)-2-(1-(3-fluorobenzoyl)piperidin-4-ylidene)-N-(1-((6-fluoronaphthalen-2-yl)methyl)pyrrolidin-3-yl)acetamide
CID 45270978
2-[1-(4-Fluorobenzoyl)piperidin-4-ylidene]-N-{(3R)-1-[(6-fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}acetamide
CID 45270980
2-[1-(2-Fluorobenzoyl)piperidin-4-ylidene]-N-{(3R)-1-[(6-fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}acetamide
CID 45273624
US10723742, Example 37
CID 135339350
US10723742, Example 83
CID 135339362

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339357) is 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is COCCc1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is XGRNCSTVYMXSHX-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c1-35-9-8-17-2-6-24(27(30)10-17)23-7-5-19(28(34)33-16-21-13-22(33)15-32-21)11-25(23)18-3-4-20(14-31)26(29)12-18/h2-7,10-12,21-22,32H,8-9,13,15-16H2,1H3/t21-,22-/m0/s1.
What are the key properties of 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 473.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).