2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone

C20H17F4N3O3 — CID 148972881

About 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone (PubChem CID 148972881) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone
• PubChem CID: 148972881
• Molecular Formula: C20H17F4N3O3
• Molecular Weight: 423.37 g/mol
• Exact Mass: 423.12
• IUPAC Name: 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone
• SMILES: NC1=N[C@@](c2cc(CC(=O)c3ccc(OCF)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
• InChI: InChI=1S/C20H17F4N3O3/c21-9-29-11-2-4-15(26-8-11)16(28)6-10-1-3-14(22)12(5-10)20(18(23)24)13-7-17(13)30-19(25)27-20/h1-5,8,13,17-18H,6-7,9H2,(H2,25,27)/t13-,17+,20+/m0/s1
• InChIKey: PUFMTEDROLTCIL-WSXQUGQNSA-N
• XLogP: 3.15
• TPSA: 86.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone?

The IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone (CID 148972881) is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone is NC1=N[C@@](c2cc(CC(=O)c3ccc(OCF)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.

What is the InChIKey of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone?

The InChIKey is PUFMTEDROLTCIL-WSXQUGQNSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c21-9-29-11-2-4-15(26-8-11)16(28)6-10-1-3-14(22)12(5-10)20(18(23)24)13-7-17(13)30-19(25)27-20/h1-5,8,13,17-18H,6-7,9H2,(H2,25,27)/t13-,17+,20+/m0/s1.

What are the key properties of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone?

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone has a molecular weight of 423.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 148972881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).