2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid

C21H25F3N8O4S — CID 46883495

IUPAC2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N8O2S.C2HF3O2/c20-7-14-1-2-17(23-9-14)24-18(28)10-25-5-3-15(4-6-25)27(22)11-19(29)26-13-30-12-16(26)8-21;3-2(4,5)1(6)7/h1-2,9,15-16H,3-6,10-13,22H2,(H,23,24,28);(H,6,7)/t16-;/m1./s1
InChIKeyMLKUVDJHSVCXIQ-PKLMIRHRSA-N
MW542.54 g/mol
LogP0.59
Rot. Bonds6

About 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid

2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 46883495) has the molecular formula C21H25F3N8O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID46883495
Molecular FormulaC21H25F3N8O4S
Molecular Weight542.54 g/mol
Exact Mass542.17
IUPAC Name2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N8O2S.C2HF3O2/c20-7-14-1-2-17(23-9-14)24-18(28)10-25-5-3-15(4-6-25)27(22)11-19(29)26-13-30-12-16(26)8-21;3-2(4,5)1(6)7/h1-2,9,15-16H,3-6,10-13,22H2,(H,23,24,28);(H,6,7)/t16-;/m1./s1
InChIKeyMLKUVDJHSVCXIQ-PKLMIRHRSA-N
XLogP0.59
TPSA179.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid (CID 46883495) is 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MLKUVDJHSVCXIQ-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H24N8O2S.C2HF3O2/c20-7-14-1-2-17(23-9-14)24-18(28)10-25-5-3-15(4-6-25)27(22)11-19(29)26-13-30-12-16(26)8-21;3-2(4,5)1(6)7/h1-2,9,15-16H,3-6,10-13,22H2,(H,23,24,28);(H,6,7)/t16-;/m1./s1.
What are the key properties of 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.54 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-cyano-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46883495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).