(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H21ClF3N5O6S — CID 69064791

About (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69064791) has the molecular formula C23H21ClF3N5O6S and a molecular weight of 587.96 g/mol. Its IUPAC name is (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69064791
• Molecular Formula: C23H21ClF3N5O6S
• Molecular Weight: 587.96 g/mol
• Exact Mass: 587.09
• IUPAC Name: (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cc(N2CCOCC2=O)ccc1NC(=O)[C@@H]1CC(NC(=O)c2ccc(Cl)s2)CN1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20ClN5O4S.C2HF3O2/c22-18-4-3-17(32-18)21(30)25-13-8-16(24-10-13)20(29)26-15-2-1-14(7-12(15)9-23)27-5-6-31-11-19(27)28;3-2(4,5)1(6)7/h1-4,7,13,16,24H,5-6,8,10-11H2,(H,25,30)(H,26,29);(H,6,7)/t13?,16-;/m0./s1
• InChIKey: FGKLRKYNXJAARZ-GPPWNDLUSA-N
• XLogP: 2.37
• TPSA: 160.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.96
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 69064791) is (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cc(N2CCOCC2=O)ccc1NC(=O)[C@@H]1CC(NC(=O)c2ccc(Cl)s2)CN1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FGKLRKYNXJAARZ-GPPWNDLUSA-N. The full InChI is InChI=1S/C21H20ClN5O4S.C2HF3O2/c22-18-4-3-17(32-18)21(30)25-13-8-16(24-10-13)20(29)26-15-2-1-14(7-12(15)9-23)27-5-6-31-11-19(27)28;3-2(4,5)1(6)7/h1-4,7,13,16,24H,5-6,8,10-11H2,(H,25,30)(H,26,29);(H,6,7)/t13?,16-;/m0./s1.

What are the key properties of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.96 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69064791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).