[(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone

C17H24F2N2O2S — CID 138990675

IUPAC[(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCC[C@@H]1CN(C(=O)c2cccs2)[C@H](CO)[C@@H]1CN1CCC(F)(F)C1
InChIInChI=1S/C17H24F2N2O2S/c1-2-12-8-21(16(23)15-4-3-7-24-15)14(10-22)13(12)9-20-6-5-17(18,19)11-20/h3-4,7,12-14,22H,2,5-6,8-11H2,1H3/t12-,13-,14-/m1/s1
InChIKeyMIWHCJXOSIHNGP-MGPQQGTHSA-N
MW358.45 g/mol
LogP2.55
Rot. Bonds5

About [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 138990675) has the molecular formula C17H24F2N2O2S and a molecular weight of 358.45 g/mol. Its IUPAC name is [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID138990675
Molecular FormulaC17H24F2N2O2S
Molecular Weight358.45 g/mol
Exact Mass358.15
IUPAC Name[(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCC[C@@H]1CN(C(=O)c2cccs2)[C@H](CO)[C@@H]1CN1CCC(F)(F)C1
InChIInChI=1S/C17H24F2N2O2S/c1-2-12-8-21(16(23)15-4-3-7-24-15)14(10-22)13(12)9-20-6-5-17(18,19)11-20/h3-4,7,12-14,22H,2,5-6,8-11H2,1H3/t12-,13-,14-/m1/s1
InChIKeyMIWHCJXOSIHNGP-MGPQQGTHSA-N
XLogP2.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone 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

(3,3-difluoropyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 122269158
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
propyl (2S)-3,3-diphenyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 10223845
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
(2-propyl-1,3-thiazolidin-3-yl)-thiophen-2-ylmethanone
CID 122140873
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 102786621
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
(3-ethylsulfonylthiomorpholin-4-yl)-thiophen-2-ylmethanone
CID 66375654
2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
3-fluoro-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731719
[2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]-thiophen-2-ylmethanone
CID 42781134

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 138990675) is [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone is CC[C@@H]1CN(C(=O)c2cccs2)[C@H](CO)[C@@H]1CN1CCC(F)(F)C1.
What is the InChIKey of [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MIWHCJXOSIHNGP-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H24F2N2O2S/c1-2-12-8-21(16(23)15-4-3-7-24-15)14(10-22)13(12)9-20-6-5-17(18,19)11-20/h3-4,7,12-14,22H,2,5-6,8-11H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 358.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 138990675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).