4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile

C23H21F2N5O2 — CID 118626689

IUPAC4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC(CN)C3)c2C)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-13-21(23(31)29-11-14(9-26)12-29)28-22(15-3-4-16(10-27)18(24)7-15)30(13)17-5-6-20(32-2)19(25)8-17/h3-8,14H,9,11-12,26H2,1-2H3
InChIKeyUZYQKDPLAGNHBY-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.04
Rot. Bonds5

About 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile

4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118626689) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118626689
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC(CN)C3)c2C)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-13-21(23(31)29-11-14(9-26)12-29)28-22(15-3-4-16(10-27)18(24)7-15)30(13)17-5-6-20(32-2)19(25)8-17/h3-8,14H,9,11-12,26H2,1-2H3
InChIKeyUZYQKDPLAGNHBY-UHFFFAOYSA-N
XLogP3.04
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile (CID 118626689) is 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile is COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC(CN)C3)c2C)cc1F.
What is the InChIKey of 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is UZYQKDPLAGNHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-13-21(23(31)29-11-14(9-26)12-29)28-22(15-3-4-16(10-27)18(24)7-15)30(13)17-5-6-20(32-2)19(25)8-17/h3-8,14H,9,11-12,26H2,1-2H3.
What are the key properties of 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 437.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(aminomethyl)azetidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).