3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile

C20H26FN7O2S — CID 167830696

IUPAC3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile
SMILESCc1nc(N2CCOCC2)sc1-c1nnc(N2CCC(F)(C#N)C2)n1CC1CCOC1
InChIInChI=1S/C20H26FN7O2S/c1-14-16(31-19(23-14)26-5-8-29-9-6-26)17-24-25-18(27-4-3-20(21,12-22)13-27)28(17)10-15-2-7-30-11-15/h15H,2-11,13H2,1H3
InChIKeyVSQLYRMCIXGRFK-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.03
Rot. Bonds5

About 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile

3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 167830696) has the molecular formula C20H26FN7O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile
PubChem CID167830696
Molecular FormulaC20H26FN7O2S
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile
SMILESCc1nc(N2CCOCC2)sc1-c1nnc(N2CCC(F)(C#N)C2)n1CC1CCOC1
InChIInChI=1S/C20H26FN7O2S/c1-14-16(31-19(23-14)26-5-8-29-9-6-26)17-24-25-18(27-4-3-20(21,12-22)13-27)28(17)10-15-2-7-30-11-15/h15H,2-11,13H2,1H3
InChIKeyVSQLYRMCIXGRFK-UHFFFAOYSA-N
XLogP2.03
TPSA92.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile 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 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile (CID 167830696) is 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile is Cc1nc(N2CCOCC2)sc1-c1nnc(N2CCC(F)(C#N)C2)n1CC1CCOC1.
What is the InChIKey of 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile?
The InChIKey is VSQLYRMCIXGRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O2S/c1-14-16(31-19(23-14)26-5-8-29-9-6-26)17-24-25-18(27-4-3-20(21,12-22)13-27)28(17)10-15-2-7-30-11-15/h15H,2-11,13H2,1H3.
What are the key properties of 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile?
3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 167830696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).