1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile

C28H31FN4O2 — CID 158540091

IUPAC1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile
SMILESCOc1cc(-c2nc(-c3ccc(CCN4CC(C#N)C4)cc3)cn2CC(=O)CC(C)C)ccc1F
InChIInChI=1S/C28H31FN4O2/c1-19(2)12-24(34)17-33-18-26(31-28(33)23-8-9-25(29)27(13-23)35-3)22-6-4-20(5-7-22)10-11-32-15-21(14-30)16-32/h4-9,13,18-19,21H,10-12,15-17H2,1-3H3
InChIKeyHOKJJNFWPBBUIQ-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.98
Rot. Bonds10

About 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile

1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile (PubChem CID 158540091) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile
PubChem CID158540091
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile
SMILESCOc1cc(-c2nc(-c3ccc(CCN4CC(C#N)C4)cc3)cn2CC(=O)CC(C)C)ccc1F
InChIInChI=1S/C28H31FN4O2/c1-19(2)12-24(34)17-33-18-26(31-28(33)23-8-9-25(29)27(13-23)35-3)22-6-4-20(5-7-22)10-11-32-15-21(14-30)16-32/h4-9,13,18-19,21H,10-12,15-17H2,1-3H3
InChIKeyHOKJJNFWPBBUIQ-UHFFFAOYSA-N
XLogP4.98
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 159971276
2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-(2-morpholin-4-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580546
1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 158557400
5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 147891657
2-[4-[4-[2-(diethylamino)ethyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 90370540
1-[4-bromo-2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-methylpentan-2-one
CID 149470489
2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581025
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 162139024
2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 158278704
2-[2-(3-chlorophenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86581751
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
CID 161345670
1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one
CID 149282514

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile (CID 158540091) is 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile is COc1cc(-c2nc(-c3ccc(CCN4CC(C#N)C4)cc3)cn2CC(=O)CC(C)C)ccc1F.
What is the InChIKey of 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile?
The InChIKey is HOKJJNFWPBBUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-19(2)12-24(34)17-33-18-26(31-28(33)23-8-9-25(29)27(13-23)35-3)22-6-4-20(5-7-22)10-11-32-15-21(14-30)16-32/h4-9,13,18-19,21H,10-12,15-17H2,1-3H3.
What are the key properties of 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile?
1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile has a molecular weight of 474.58 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile is sourced from PubChem (CID 158540091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).