2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid

C21H27ClF3N7O4 — CID 46882935

About 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid

2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 46882935) has the molecular formula C21H27ClF3N7O4 and a molecular weight of 533.94 g/mol. Its IUPAC name is 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46882935
• Molecular Formula: C21H27ClF3N7O4
• Molecular Weight: 533.94 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: N#C[C@@H]1CCCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26ClN7O2.C2HF3O2/c20-14-3-4-17(23-11-14)24-18(28)12-25-8-5-15(6-9-25)27(22)13-19(29)26-7-1-2-16(26)10-21;3-2(4,5)1(6)7/h3-4,11,15-16H,1-2,5-9,12-13,22H2,(H,23,24,28);(H,6,7)/t16-;/m0./s1
• InChIKey: CFVJRQNQURGQEF-NTISSMGPSA-N
• XLogP: 1.46
• TPSA: 155.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.94
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid (CID 46882935) is 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is CFVJRQNQURGQEF-NTISSMGPSA-N. The full InChI is InChI=1S/C19H26ClN7O2.C2HF3O2/c20-14-3-4-17(23-11-14)24-18(28)12-25-8-5-15(6-9-25)27(22)13-19(29)26-7-1-2-16(26)10-21;3-2(4,5)1(6)7/h3-4,11,15-16H,1-2,5-9,12-13,22H2,(H,23,24,28);(H,6,7)/t16-;/m0./s1.

What are the key properties of 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?

2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.94 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[amino-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46882935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).