(3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide

C19H18F2N2O2S — CID 95185961

IUPAC(3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C1[C@H](C(=O)N(Cc2ccsc2)C2CC2)CCN1c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N2O2S/c20-16-4-3-14(9-17(16)21)22-7-5-15(18(22)24)19(25)23(13-1-2-13)10-12-6-8-26-11-12/h3-4,6,8-9,11,13,15H,1-2,5,7,10H2/t15-/m1/s1
InChIKeyMPVJQKOFVZHLLA-OAHLLOKOSA-N
MW376.43 g/mol
LogP3.57
Rot. Bonds5

About (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 95185961) has the molecular formula C19H18F2N2O2S and a molecular weight of 376.43 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID95185961
Molecular FormulaC19H18F2N2O2S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name(3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C1[C@H](C(=O)N(Cc2ccsc2)C2CC2)CCN1c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N2O2S/c20-16-4-3-14(9-17(16)21)22-7-5-15(18(22)24)19(25)23(13-1-2-13)10-12-6-8-26-11-12/h3-4,6,8-9,11,13,15H,1-2,5,7,10H2/t15-/m1/s1
InChIKeyMPVJQKOFVZHLLA-OAHLLOKOSA-N
XLogP3.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 55870489
3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125154283
3-[[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119362406
N-cyclopropyl-3-fluoro-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 72717904
N-cyclopropyl-2,2,2-trifluoro-N-(thiophen-3-ylmethyl)acetamide
CID 62728427
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
(1R,5S)-N-cyclopropyl-N-(thiophen-3-ylmethyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 95788460
N-cyclopropyl-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
CID 63006718
N-cyclopropyl-2-oxo-N-(thiophen-3-ylmethyl)imidazolidine-1-carboxamide
CID 72717905
2-bromo-N-cyclopropyl-6-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 114559566
(4R)-N-cyclopentyl-6-fluoro-2-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97126877
N-cyclopropyl-2-(2,5-dioxopyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 47500513

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide (CID 95185961) is (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide is O=C1[C@H](C(=O)N(Cc2ccsc2)C2CC2)CCN1c1ccc(F)c(F)c1.
What is the InChIKey of (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is MPVJQKOFVZHLLA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18F2N2O2S/c20-16-4-3-14(9-17(16)21)22-7-5-15(18(22)24)19(25)23(13-1-2-13)10-12-6-8-26-11-12/h3-4,6,8-9,11,13,15H,1-2,5,7,10H2/t15-/m1/s1.
What are the key properties of (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 95185961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).