(2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate

C23H26F3N5O5 — CID 166706587

About (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate

(2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 166706587) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate
• PubChem CID: 166706587
• Molecular Formula: C23H26F3N5O5
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.19
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate
• SMILES: Cc1nc(N2C[C@@H]3C(NC(=O)OC(C)(C)C)[C@@H]3C2)ccc1Cn1cc(C(=O)OC(=O)C(F)(F)F)cn1
• InChI: InChI=1S/C23H26F3N5O5/c1-12-13(8-31-9-14(7-27-31)19(32)35-20(33)23(24,25)26)5-6-17(28-12)30-10-15-16(11-30)18(15)29-21(34)36-22(2,3)4/h5-7,9,15-16,18H,8,10-11H2,1-4H3,(H,29,34)/t15-,16+,18?
• InChIKey: IMZGRTFWFWQXTN-BYICEURKSA-N
• XLogP: 2.84
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 166706587) is (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate is Cc1nc(N2C[C@@H]3C(NC(=O)OC(C)(C)C)[C@@H]3C2)ccc1Cn1cc(C(=O)OC(=O)C(F)(F)F)cn1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The InChIKey is IMZGRTFWFWQXTN-BYICEURKSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c1-12-13(8-31-9-14(7-27-31)19(32)35-20(33)23(24,25)26)5-6-17(28-12)30-10-15-16(11-30)18(15)29-21(34)36-22(2,3)4/h5-7,9,15-16,18H,8,10-11H2,1-4H3,(H,29,34)/t15-,16+,18?.

What are the key properties of (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate?

(2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 509.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-[[2-methyl-6-[(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 166706587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).