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

C20H25ClF3N7O4S — CID 46883496

IUPAC2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2cccnc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24ClN7O2S.C2HF3O2/c19-18-15(2-1-5-22-18)23-16(27)9-24-6-3-13(4-7-24)26(21)10-17(28)25-12-29-11-14(25)8-20;3-2(4,5)1(6)7/h1-2,5,13-14H,3-4,6-7,9-12,21H2,(H,23,27);(H,6,7)/t14-;/m1./s1
InChIKeyKNOYZCHQNDLRBE-PFEQFJNWSA-N
MW551.98 g/mol
LogP1.37
Rot. Bonds6

About 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(2-chloro-3-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-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 46883496) has the molecular formula C20H25ClF3N7O4S and a molecular weight of 551.98 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-(2-chloro-3-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-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID46883496
Molecular FormulaC20H25ClF3N7O4S
Molecular Weight551.98 g/mol
Exact Mass551.13
IUPAC Name2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2cccnc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24ClN7O2S.C2HF3O2/c19-18-15(2-1-5-22-18)23-16(27)9-24-6-3-13(4-7-24)26(21)10-17(28)25-12-29-11-14(25)8-20;3-2(4,5)1(6)7/h1-2,5,13-14H,3-4,6-7,9-12,21H2,(H,23,27);(H,6,7)/t14-;/m1./s1
InChIKeyKNOYZCHQNDLRBE-PFEQFJNWSA-N
XLogP1.37
TPSA155.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.98
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2-chloro-3-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-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid (CID 46883496) is 2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(2-chloro-3-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-(2-chloro-3-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-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid is N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2cccnc2Cl)CC1.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-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KNOYZCHQNDLRBE-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H24ClN7O2S.C2HF3O2/c19-18-15(2-1-5-22-18)23-16(27)9-24-6-3-13(4-7-24)26(21)10-17(28)25-12-29-11-14(25)8-20;3-2(4,5)1(6)7/h1-2,5,13-14H,3-4,6-7,9-12,21H2,(H,23,27);(H,6,7)/t14-;/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-(2-chloro-3-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-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.98 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-chloro-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46883496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).