(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C27H22ClF2N3O3S — CID 118323385

IUPAC(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccsc21
InChIInChI=1S/C27H22ClF2N3O3S/c1-15(34)32-13-16(18-9-10-37-27(18)32)11-24(35)33-14-17(29)12-23(33)26(36)31-22-8-4-6-20(25(22)30)19-5-2-3-7-21(19)28/h2-10,13,17,23H,11-12,14H2,1H3,(H,31,36)/t17-,23+/m1/s1
InChIKeyLILCTBOKTXIYJZ-HXOBKFHXSA-N
MW542.01 g/mol
LogP5.94
Rot. Bonds5

About (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323385) has the molecular formula C27H22ClF2N3O3S and a molecular weight of 542.01 g/mol. Its IUPAC name is (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323385
Molecular FormulaC27H22ClF2N3O3S
Molecular Weight542.01 g/mol
Exact Mass541.10
IUPAC Name(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccsc21
InChIInChI=1S/C27H22ClF2N3O3S/c1-15(34)32-13-16(18-9-10-37-27(18)32)11-24(35)33-14-17(29)12-23(33)26(36)31-22-8-4-6-20(25(22)30)19-5-2-3-7-21(19)28/h2-10,13,17,23H,11-12,14H2,1H3,(H,31,36)/t17-,23+/m1/s1
InChIKeyLILCTBOKTXIYJZ-HXOBKFHXSA-N
XLogP5.94
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323385) is (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccsc21.
What is the InChIKey of (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LILCTBOKTXIYJZ-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H22ClF2N3O3S/c1-15(34)32-13-16(18-9-10-37-27(18)32)11-24(35)33-14-17(29)12-23(33)26(36)31-22-8-4-6-20(25(22)30)19-5-2-3-7-21(19)28/h2-10,13,17,23H,11-12,14H2,1H3,(H,31,36)/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 542.01 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).