N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide

C24H27F5N6O3S — CID 121278428

About N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide

N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (PubChem CID 121278428) has the molecular formula C24H27F5N6O3S and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• PubChem CID: 121278428
• Molecular Formula: C24H27F5N6O3S
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.18
• IUPAC Name: N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• SMILES: CC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)[C@@H]2CCCN=[S@]21=O
• InChI: InChI=1S/C24H27F5N6O3S/c1-22(2)21(30)35-23(3,16-5-4-10-32-39(16,22)37)18-14(25)7-9-17(33-18)34-19(36)15-8-6-13(11-31-15)38-12-24(28,29)20(26)27/h6-9,11,16,20H,4-5,10,12H2,1-3H3,(H2,30,35)(H,33,34,36)/t16-,23-,39-/m0/s1
• InChIKey: GSQQJVQNFNXJFU-AZQMEYCESA-N
• XLogP: 4.14
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The IUPAC name of N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (CID 121278428) is N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)[C@@H]2CCCN=[S@]21=O.

What is the InChIKey of N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The InChIKey is GSQQJVQNFNXJFU-AZQMEYCESA-N. The full InChI is InChI=1S/C24H27F5N6O3S/c1-22(2)21(30)35-23(3,16-5-4-10-32-39(16,22)37)18-14(25)7-9-17(33-18)34-19(36)15-8-6-13(11-31-15)38-12-24(28,29)20(26)27/h6-9,11,16,20H,4-5,10,12H2,1-3H3,(H2,30,35)(H,33,34,36)/t16-,23-,39-/m0/s1.

What are the key properties of N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is sourced from PubChem (CID 121278428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).