4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile

C22H21FN4OS — CID 174166217

IUPAC4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2cnc(N)c(/C=N/CC(C)(C)O)c2)s1
InChIInChI=1S/C22H21FN4OS/c1-13-6-18(14-4-5-15(9-24)19(23)8-14)20(29-13)16-7-17(21(25)27-11-16)10-26-12-22(2,3)28/h4-8,10-11,28H,12H2,1-3H3,(H2,25,27)/b26-10+
InChIKeyWRCLEKJSRSIYRR-NSKAYECMSA-N
MW408.50 g/mol
LogP4.57
Rot. Bonds5

About 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile

4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174166217) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174166217
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2cnc(N)c(/C=N/CC(C)(C)O)c2)s1
InChIInChI=1S/C22H21FN4OS/c1-13-6-18(14-4-5-15(9-24)19(23)8-14)20(29-13)16-7-17(21(25)27-11-16)10-26-12-22(2,3)28/h4-8,10-11,28H,12H2,1-3H3,(H2,25,27)/b26-10+
InChIKeyWRCLEKJSRSIYRR-NSKAYECMSA-N
XLogP4.57
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile (CID 174166217) is 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile is Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2cnc(N)c(/C=N/CC(C)(C)O)c2)s1.
What is the InChIKey of 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is WRCLEKJSRSIYRR-NSKAYECMSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-13-6-18(14-4-5-15(9-24)19(23)8-14)20(29-13)16-7-17(21(25)27-11-16)10-26-12-22(2,3)28/h4-8,10-11,28H,12H2,1-3H3,(H2,25,27)/b26-10+.
What are the key properties of 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 408.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174166217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).