(2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate

C26H33F3N6O6 — CID 142411612

About (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate (PubChem CID 142411612) has the molecular formula C26H33F3N6O6 and a molecular weight of 582.58 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
• PubChem CID: 142411612
• Molecular Formula: C26H33F3N6O6
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.24
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)NCCn1cc(-c2cncc(C(=O)OC(=O)C(F)(F)F)c2N)cn1)C1CCCCC1
• InChI: InChI=1S/C26H33F3N6O6/c1-25(2,3)41-24(39)34-20(15-7-5-4-6-8-15)21(36)32-9-10-35-14-16(11-33-35)17-12-31-13-18(19(17)30)22(37)40-23(38)26(27,28)29/h11-15,20H,4-10H2,1-3H3,(H2,30,31)(H,32,36)(H,34,39)/t20-/m0/s1
• InChIKey: ANBHRWYQNBJRAF-FQEVSTJZSA-N
• XLogP: 3.36
• TPSA: 167.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate (CID 142411612) is (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)NCCn1cc(-c2cncc(C(=O)OC(=O)C(F)(F)F)c2N)cn1)C1CCCCC1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate?

The InChIKey is ANBHRWYQNBJRAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33F3N6O6/c1-25(2,3)41-24(39)34-20(15-7-5-4-6-8-15)21(36)32-9-10-35-14-16(11-33-35)17-12-31-13-18(19(17)30)22(37)40-23(38)26(27,28)29/h11-15,20H,4-10H2,1-3H3,(H2,30,31)(H,32,36)(H,34,39)/t20-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate?

(2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate has a molecular weight of 582.58 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-amino-5-[1-[2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 142411612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).