methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate

C18H20F3N3O5 — CID 91571702

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate (PubChem CID 91571702) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate.

Molecular Properties

• Compound Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate
• PubChem CID: 91571702
• Molecular Formula: C18H20F3N3O5
• Molecular Weight: 415.37 g/mol
• Exact Mass: 415.14
• IUPAC Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate
• SMILES: COC(=O)C(CC#Cc1ccc(NC(=O)C(F)(F)F)nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H20F3N3O5/c1-17(2,3)29-16(27)23-12(14(25)28-4)7-5-6-11-8-9-13(22-10-11)24-15(26)18(19,20)21/h8-10,12H,7H2,1-4H3,(H,23,27)(H,22,24,26)
• InChIKey: AJHNBRPCQYPCRK-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.37
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate?

The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate (CID 91571702) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate.

What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate?

The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate is COC(=O)C(CC#Cc1ccc(NC(=O)C(F)(F)F)nc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate?

The InChIKey is AJHNBRPCQYPCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-17(2,3)29-16(27)23-12(14(25)28-4)7-5-6-11-8-9-13(22-10-11)24-15(26)18(19,20)21/h8-10,12H,7H2,1-4H3,(H,23,27)(H,22,24,26).

What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate?

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate has a molecular weight of 415.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate is sourced from PubChem (CID 91571702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).