[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate

C28H19ClF3N5O4S — CID 87634202

About [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate

[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate (PubChem CID 87634202) has the molecular formula C28H19ClF3N5O4S and a molecular weight of 614.01 g/mol. Its IUPAC name is [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate
• PubChem CID: 87634202
• Molecular Formula: C28H19ClF3N5O4S
• Molecular Weight: 614.01 g/mol
• Exact Mass: 613.08
• IUPAC Name: [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate
• SMILES: C[C@@](N)(C=O)Nc1cccc(-c2cc(-c3cc(Cl)ccc3OC(=O)C(F)(F)F)nc(NC(=O)c3cccs3)c2C#N)c1
• InChI: InChI=1S/C28H19ClF3N5O4S/c1-27(34,14-38)37-17-5-2-4-15(10-17)18-12-21(19-11-16(29)7-8-22(19)41-26(40)28(30,31)32)35-24(20(18)13-33)36-25(39)23-6-3-9-42-23/h2-12,14,37H,34H2,1H3,(H,35,36,39)/t27-/m0/s1
• InChIKey: WKYXWSFNNYCWGG-MHZLTWQESA-N
• XLogP: 6.01
• TPSA: 147.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.01
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate (CID 87634202) is [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate is C[C@@](N)(C=O)Nc1cccc(-c2cc(-c3cc(Cl)ccc3OC(=O)C(F)(F)F)nc(NC(=O)c3cccs3)c2C#N)c1.

What is the InChIKey of [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate?

The InChIKey is WKYXWSFNNYCWGG-MHZLTWQESA-N. The full InChI is InChI=1S/C28H19ClF3N5O4S/c1-27(34,14-38)37-17-5-2-4-15(10-17)18-12-21(19-11-16(29)7-8-22(19)41-26(40)28(30,31)32)35-24(20(18)13-33)36-25(39)23-6-3-9-42-23/h2-12,14,37H,34H2,1H3,(H,35,36,39)/t27-/m0/s1.

What are the key properties of [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate?

[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate has a molecular weight of 614.01 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-5-cyano-6-(thiophene-2-carbonylamino)-2-pyridinyl]-4-chlorophenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87634202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).