1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C19H33FN4O3S — CID 67445454

IUPAC1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2CC(F)CC2C#N)CCC(CN2CCCS2(O)O)C1(C)C
InChIInChI=1S/C19H33FN4O3S/c1-18(2)14(12-23-7-4-8-28(23,26)27)5-6-19(18,3)22-11-17(25)24-13-15(20)9-16(24)10-21/h14-16,22,26-27H,4-9,11-13H2,1-3H3
InChIKeyKYPNSCQLSRPQTJ-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 67445454) has the molecular formula C19H33FN4O3S and a molecular weight of 416.56 g/mol. Its IUPAC name is 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID67445454
Molecular FormulaC19H33FN4O3S
Molecular Weight416.56 g/mol
Exact Mass416.23
IUPAC Name1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2CC(F)CC2C#N)CCC(CN2CCCS2(O)O)C1(C)C
InChIInChI=1S/C19H33FN4O3S/c1-18(2)14(12-23-7-4-8-28(23,26)27)5-6-19(18,3)22-11-17(25)24-13-15(20)9-16(24)10-21/h14-16,22,26-27H,4-9,11-13H2,1-3H3
InChIKeyKYPNSCQLSRPQTJ-UHFFFAOYSA-N
XLogP2.60
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-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 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 67445454) is 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC1(NCC(=O)N2CC(F)CC2C#N)CCC(CN2CCCS2(O)O)C1(C)C.
What is the InChIKey of 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is KYPNSCQLSRPQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN4O3S/c1-18(2)14(12-23-7-4-8-28(23,26)27)5-6-19(18,3)22-11-17(25)24-13-15(20)9-16(24)10-21/h14-16,22,26-27H,4-9,11-13H2,1-3H3.
What are the key properties of 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 416.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 67445454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).