N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide

C18H11ClF3N5O2S — CID 90401292

About N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide (PubChem CID 90401292) has the molecular formula C18H11ClF3N5O2S and a molecular weight of 453.83 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
• PubChem CID: 90401292
• Molecular Formula: C18H11ClF3N5O2S
• Molecular Weight: 453.83 g/mol
• Exact Mass: 453.03
• IUPAC Name: N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
• SMILES: N#Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4S[C@@H]43)c2)c(Cl)c1
• InChI: InChI=1S/C18H11ClF3N5O2S/c19-10-3-7(5-23)6-25-12(10)14(28)26-8-1-2-11(20)9(4-8)18(16(21)22)13-15(30-13)29-17(24)27-18/h1-4,6,13,15-16H,(H2,24,27)(H,26,28)/t13-,15+,18+/m0/s1
• InChIKey: CKGKPNXBXRJXBM-JCKWVBRZSA-N
• XLogP: 3.24
• TPSA: 113.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.83
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?

The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide (CID 90401292) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?

The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4S[C@@H]43)c2)c(Cl)c1.

What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?

The InChIKey is CKGKPNXBXRJXBM-JCKWVBRZSA-N. The full InChI is InChI=1S/C18H11ClF3N5O2S/c19-10-3-7(5-23)6-25-12(10)14(28)26-8-1-2-11(20)9(4-8)18(16(21)22)13-15(30-13)29-17(24)27-18/h1-4,6,13,15-16H,(H2,24,27)(H,26,28)/t13-,15+,18+/m0/s1.

What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide has a molecular weight of 453.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 90401292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).