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

C18H13F3N6O2 — CID 118796785

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

N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide (PubChem CID 118796785) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide
• PubChem CID: 118796785
• Molecular Formula: C18H13F3N6O2
• Molecular Weight: 402.34 g/mol
• Exact Mass: 402.11
• IUPAC Name: N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)n2)nc1
• InChI: InChI=1S/C18H13F3N6O2/c1-23-8-2-4-11(24-7-8)15(28)26-13-5-3-10(19)14(25-13)18(16(20)21)9-6-12(9)29-17(22)27-18/h2-5,7,9,12,16H,6H2,(H2,22,27)(H,25,26,28)/t9-,12+,18-/m0/s1
• InChIKey: SGZYRTFSHSWPSV-QSOSSPEWSA-N
• XLogP: 2.61
• TPSA: 106.85 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	402.34
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide (CID 118796785) is N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide.

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

The canonical SMILES for N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide is [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)n2)nc1.

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

The InChIKey is SGZYRTFSHSWPSV-QSOSSPEWSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c1-23-8-2-4-11(24-7-8)15(28)26-13-5-3-10(19)14(25-13)18(16(20)21)9-6-12(9)29-17(22)27-18/h2-5,7,9,12,16H,6H2,(H2,22,27)(H,25,26,28)/t9-,12+,18-/m0/s1.

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

N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide has a molecular weight of 402.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-isocyanopyridine-2-carboxamide is sourced from PubChem (CID 118796785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).