(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C20H21FN4O3S2 — CID 52822946

IUPAC(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1F
InChIInChI=1S/C20H21FN4O3S2/c1-14-22-8-10-24(14)17-7-6-15(12-16(17)21)13-23-20(26)18-4-2-9-25(18)30(27,28)19-5-3-11-29-19/h3,5-8,10-12,18H,2,4,9,13H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyKGDOJEFEQQAYBT-GOSISDBHSA-N
MW448.55 g/mol
LogP2.85
Rot. Bonds6

About (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 52822946) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID52822946
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC Name(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1F
InChIInChI=1S/C20H21FN4O3S2/c1-14-22-8-10-24(14)17-7-6-15(12-16(17)21)13-23-20(26)18-4-2-9-25(18)30(27,28)19-5-3-11-29-19/h3,5-8,10-12,18H,2,4,9,13H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyKGDOJEFEQQAYBT-GOSISDBHSA-N
XLogP2.85
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 71684075
(2S)-N-[(3-chlorophenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 95595336
1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 47037457
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxypiperidine-1-carboxamide
CID 47768178
(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47066876
(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799718
(2R)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799719
N-(3-aminopropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 119405132
(1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98473537
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52506735
N-cyclohexyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110285845

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 52822946) is (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is Cc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1F.
What is the InChIKey of (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is KGDOJEFEQQAYBT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-14-22-8-10-24(14)17-7-6-15(12-16(17)21)13-23-20(26)18-4-2-9-25(18)30(27,28)19-5-3-11-29-19/h3,5-8,10-12,18H,2,4,9,13H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 52822946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).