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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone

C25H22F3N3O3 — CID 159889103

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-[2-(3-methyloxetan-3-yl)ethynyl]-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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone (PubChem CID 159889103) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 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-[2-(3-methyloxetan-3-yl)ethynyl]-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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone
• PubChem CID: 159889103
• Molecular Formula: C25H22F3N3O3
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.16
• 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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone
• SMILES: CC1(C#Cc2ccc(C(=O)Cc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)nc2)COC1
• InChI: InChI=1S/C25H22F3N3O3/c1-24(12-33-13-24)7-6-14-3-5-19(30-11-14)20(32)9-15-2-4-18(26)16(8-15)25(22(27)28)17-10-21(17)34-23(29)31-25/h2-5,8,11,17,21-22H,9-10,12-13H2,1H3,(H2,29,31)/t17-,21+,25+/m0/s1
• InChIKey: NUMZXFFSNDCIRY-SMTRDTIPSA-N
• XLogP: 3.23
• TPSA: 86.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
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 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-[2-(3-methyloxetan-3-yl)ethynyl]-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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone (CID 159889103) 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-[2-(3-methyloxetan-3-yl)ethynyl]-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-[2-(3-methyloxetan-3-yl)ethynyl]-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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone is CC1(C#Cc2ccc(C(=O)Cc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)nc2)COC1.

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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone?

The InChIKey is NUMZXFFSNDCIRY-SMTRDTIPSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-24(12-33-13-24)7-6-14-3-5-19(30-11-14)20(32)9-15-2-4-18(26)16(8-15)25(22(27)28)17-10-21(17)34-23(29)31-25/h2-5,8,11,17,21-22H,9-10,12-13H2,1H3,(H2,29,31)/t17-,21+,25+/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-[2-(3-methyloxetan-3-yl)ethynyl]-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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone has a molecular weight of 469.46 g/mol, XLogP of 3.23, 5 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-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 159889103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).