N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid

C20H30FN3O4S — CID 171992221

IUPACN-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid
SMILESCSCC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2ccccc2F)N1C.O=CO
InChIInChI=1S/C19H28FN3O2S.CH2O2/c1-23-15(7-8-16(23)12-22-19(25)13-26-2)11-18(24)21-10-9-14-5-3-4-6-17(14)20;2-1-3/h3-6,15-16H,7-13H2,1-2H3,(H,21,24)(H,22,25);1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyKDTFKCYYOJZLGD-RCPFAERMSA-N
MW427.54 g/mol
LogP1.52
Rot. Bonds9

About N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid

N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid (PubChem CID 171992221) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid
PubChem CID171992221
Molecular FormulaC20H30FN3O4S
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid
SMILESCSCC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2ccccc2F)N1C.O=CO
InChIInChI=1S/C19H28FN3O2S.CH2O2/c1-23-15(7-8-16(23)12-22-19(25)13-26-2)11-18(24)21-10-9-14-5-3-4-6-17(14)20;2-1-3/h3-6,15-16H,7-13H2,1-2H3,(H,21,24)(H,22,25);1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyKDTFKCYYOJZLGD-RCPFAERMSA-N
XLogP1.52
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide
CID 171387878
formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide
CID 172911446
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
CID 166615503
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 166620548
N-[2-(2-fluorophenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 61371407
N-[2-(2-fluorophenyl)ethyl]propanamide
CID 22380876
N-[2-(2-methoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112766496
2-(2-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 78792118
methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
CID 165421380
N-[2-(2-fluorophenyl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202409
2-[2-(2-fluorophenyl)ethylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 109000124
N-[2-(2-fluorophenyl)ethyl]-2-(4-formylpiperazin-1-yl)acetamide
CID 108995730

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid (CID 171992221) is N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid is CSCC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2ccccc2F)N1C.O=CO.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid?
The InChIKey is KDTFKCYYOJZLGD-RCPFAERMSA-N. The full InChI is InChI=1S/C19H28FN3O2S.CH2O2/c1-23-15(7-8-16(23)12-22-19(25)13-26-2)11-18(24)21-10-9-14-5-3-4-6-17(14)20;2-1-3/h3-6,15-16H,7-13H2,1-2H3,(H,21,24)(H,22,25);1H,(H,2,3)/t15-,16+;/m1./s1.
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid?
N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid has a molecular weight of 427.54 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid is sourced from PubChem (CID 171992221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).