[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid

C25H28F5N5O5S — CID 126572917

About [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid

[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid (PubChem CID 126572917) has the molecular formula C25H28F5N5O5S and a molecular weight of 605.59 g/mol. Its IUPAC name is [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
• PubChem CID: 126572917
• Molecular Formula: C25H28F5N5O5S
• Molecular Weight: 605.59 g/mol
• Exact Mass: 605.17
• IUPAC Name: [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
• SMILES: CC1(C)C(NC(=O)O)=N[C@](C)(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)[C@@H]2CCNS21O
• InChI: InChI=1S/C25H28F5N5O5S/c1-23(2)21(34-22(37)38)35-24(3,18-8-9-32-41(18,23)39)15-10-13(4-6-16(15)26)33-19(36)17-7-5-14(11-31-17)40-12-25(29,30)20(27)28/h4-7,10-11,18,20,32,39H,8-9,12H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)/t18-,24+/m0/s1
• InChIKey: QHZKEBDDCBEPKB-MHECFPHRSA-N
• XLogP: 4.98
• TPSA: 145.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?

The IUPAC name of [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid (CID 126572917) is [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid.

What is the SMILES notation for [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?

The canonical SMILES for [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid is CC1(C)C(NC(=O)O)=N[C@](C)(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)[C@@H]2CCNS21O.

What is the InChIKey of [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?

The InChIKey is QHZKEBDDCBEPKB-MHECFPHRSA-N. The full InChI is InChI=1S/C25H28F5N5O5S/c1-23(2)21(34-22(37)38)35-24(3,18-8-9-32-41(18,23)39)15-10-13(4-6-16(15)26)33-19(36)17-7-5-14(11-31-17)40-12-25(29,30)20(27)28/h4-7,10-11,18,20,32,39H,8-9,12H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)/t18-,24+/m0/s1.

What are the key properties of [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?

[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid has a molecular weight of 605.59 g/mol, XLogP of 4.98, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid is sourced from PubChem (CID 126572917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).