6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide

C27H22ClF3N8O3 — CID 166898467

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide (PubChem CID 166898467) has the molecular formula C27H22ClF3N8O3 and a molecular weight of 598.97 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide
• PubChem CID: 166898467
• Molecular Formula: C27H22ClF3N8O3
• Molecular Weight: 598.97 g/mol
• Exact Mass: 598.15
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide
• SMILES: C[C@@H](c1cnc(N2C[C@H]3CC[C@H]3C2=O)nc1)n1cc(NC(=O)c2c[n+]([O-])cc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C27H22ClF3N8O3/c1-13(15-6-32-27(33-7-15)38-9-14-2-3-17(14)26(38)41)39-10-16(8-34-39)35-25(40)21-12-37(42)11-20(36-21)22-18(24(30)31)4-5-19(28)23(22)29/h4-8,10-14,17,24H,2-3,9H2,1H3,(H,35,40)/t13-,14+,17+/m0/s1
• InChIKey: CRDJVMAIFKEAPK-JJRVBVJISA-N
• XLogP: 4.33
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.97
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide (CID 166898467) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide is C[C@@H](c1cnc(N2C[C@H]3CC[C@H]3C2=O)nc1)n1cc(NC(=O)c2c[n+]([O-])cc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide?

The InChIKey is CRDJVMAIFKEAPK-JJRVBVJISA-N. The full InChI is InChI=1S/C27H22ClF3N8O3/c1-13(15-6-32-27(33-7-15)38-9-14-2-3-17(14)26(38)41)39-10-16(8-34-39)35-25(40)21-12-37(42)11-20(36-21)22-18(24(30)31)4-5-19(28)23(22)29/h4-8,10-14,17,24H,2-3,9H2,1H3,(H,35,40)/t13-,14+,17+/m0/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide has a molecular weight of 598.97 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-4-oxido-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazin-4-ium-2-carboxamide is sourced from PubChem (CID 166898467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).