6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile

C19H14F3N5O2 — CID 158868094

About 6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile

6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile (PubChem CID 158868094) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile
• PubChem CID: 158868094
• Molecular Formula: C19H14F3N5O2
• Molecular Weight: 401.35 g/mol
• Exact Mass: 401.11
• IUPAC Name: 6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(C(=O)Cc2cnc(F)c([C@]3(C(F)F)N=C(N)O[C@H]4C[C@H]43)c2)nc1
• InChI: InChI=1S/C19H14F3N5O2/c20-16-12(19(17(21)22)11-5-15(11)29-18(24)27-19)3-10(8-26-16)4-14(28)13-2-1-9(6-23)7-25-13/h1-3,7-8,11,15,17H,4-5H2,(H2,24,27)/t11-,15+,19-/m1/s1
• InChIKey: JBMRRGNMZKQBBV-VZMUKZCBSA-N
• XLogP: 2.11
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.35
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile (CID 158868094) is 6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile is N#Cc1ccc(C(=O)Cc2cnc(F)c([C@]3(C(F)F)N=C(N)O[C@H]4C[C@H]43)c2)nc1.

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

The InChIKey is JBMRRGNMZKQBBV-VZMUKZCBSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c20-16-12(19(17(21)22)11-5-15(11)29-18(24)27-19)3-10(8-26-16)4-14(28)13-2-1-9(6-23)7-25-13/h1-3,7-8,11,15,17H,4-5H2,(H2,24,27)/t11-,15+,19-/m1/s1.

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

6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile has a molecular weight of 401.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158868094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).