[(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium

C28H35ClFN6O5S+ — CID 176685516

About [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium

[(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium (PubChem CID 176685516) has the molecular formula C28H35ClFN6O5S+ and a molecular weight of 622.14 g/mol. Its IUPAC name is [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium.

Molecular Properties

• Compound Name: [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium
• PubChem CID: 176685516
• Molecular Formula: C28H35ClFN6O5S+
• Molecular Weight: 622.14 g/mol
• Exact Mass: 621.21
• IUPAC Name: [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium
• SMILES: CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4C[C@H]5CC(S(=O)(=O)C6CCC6)N5[C@@H]([OH2+])C4=O)ncc3Cl)cc21
• InChI: InChI=1S/C28H34ClFN6O5S/c1-13(2)35-20-9-14(8-18(30)23(20)33-26(35)28(3,4)39)22-17(29)12-31-27(34-22)32-19-10-15-11-21(36(15)25(38)24(19)37)42(40,41)16-6-5-7-16/h8-9,12-13,15-16,19,21,25,38-39H,5-7,10-11H2,1-4H3,(H,31,32,34)/p+1/t15-,19+,21?,25-/m0/s1
• InChIKey: ABTADGILVINIBA-WKSACTHVSA-O
• XLogP: 3.27
• TPSA: 153.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.14
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium?

The IUPAC name of [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium (CID 176685516) is [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium.

What is the SMILES notation for [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium?

The canonical SMILES for [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4C[C@H]5CC(S(=O)(=O)C6CCC6)N5[C@@H]([OH2+])C4=O)ncc3Cl)cc21.

What is the InChIKey of [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium?

The InChIKey is ABTADGILVINIBA-WKSACTHVSA-O. The full InChI is InChI=1S/C28H34ClFN6O5S/c1-13(2)35-20-9-14(8-18(30)23(20)33-26(35)28(3,4)39)22-17(29)12-31-27(34-22)32-19-10-15-11-21(36(15)25(38)24(19)37)42(40,41)16-6-5-7-16/h8-9,12-13,15-16,19,21,25,38-39H,5-7,10-11H2,1-4H3,(H,31,32,34)/p+1/t15-,19+,21?,25-/m0/s1.

What are the key properties of [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium?

[(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium has a molecular weight of 622.14 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium is sourced from PubChem (CID 176685516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).