N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide

C25H31F5N6O3S — CID 121268076

About N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide

N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (PubChem CID 121268076) has the molecular formula C25H31F5N6O3S and a molecular weight of 590.62 g/mol. Its IUPAC name is N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• PubChem CID: 121268076
• Molecular Formula: C25H31F5N6O3S
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.21
• IUPAC Name: N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-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]2CCCCNS21O
• InChI: InChI=1S/C25H31F5N6O3S/c1-23(2)22(31)36-24(3,17-6-4-5-11-33-40(17,23)38)19-15(26)8-10-18(34-19)35-20(37)16-9-7-14(12-32-16)39-13-25(29,30)21(27)28/h7-10,12,17,21,33,38H,4-6,11,13H2,1-3H3,(H2,31,36)(H,34,35,37)/t17-,24+/m1/s1
• InChIKey: INCOTBIUENFAOY-OSPHWJPCSA-N
• XLogP: 4.85
• TPSA: 134.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
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-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The IUPAC name of N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (CID 121268076) is N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-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]2CCCCNS21O.

What is the InChIKey of N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The InChIKey is INCOTBIUENFAOY-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H31F5N6O3S/c1-23(2)22(31)36-24(3,17-6-4-5-11-33-40(17,23)38)19-15(26)8-10-18(34-19)35-20(37)16-9-7-14(12-32-16)39-13-25(29,30)21(27)28/h7-10,12,17,21,33,38H,4-6,11,13H2,1-3H3,(H2,31,36)(H,34,35,37)/t17-,24+/m1/s1.

What are the key properties of N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide has a molecular weight of 590.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is sourced from PubChem (CID 121268076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).