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

C23H25F5N6O3S — CID 121329796

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

N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (PubChem CID 121329796) has the molecular formula C23H25F5N6O3S and a molecular weight of 560.55 g/mol. Its IUPAC name is N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• PubChem CID: 121329796
• Molecular Formula: C23H25F5N6O3S
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.16
• IUPAC Name: N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• SMILES: CC1(c2nc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)CS2(=O)=NCCCC2(C)C(N)=N1
• InChI: InChI=1S/C23H25F5N6O3S/c1-21(12-38(36)22(2,20(29)34-21)8-3-9-31-38)17-14(24)5-7-16(32-17)33-18(35)15-6-4-13(10-30-15)37-11-23(27,28)19(25)26/h4-7,10,19H,3,8-9,11-12H2,1-2H3,(H2,29,34)(H,32,33,35)
• InChIKey: MCIORKAJSBLQJC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	3.75
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-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The IUPAC name of N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (CID 121329796) is N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

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

The canonical SMILES for N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is CC1(c2nc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)CS2(=O)=NCCCC2(C)C(N)=N1.

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

The InChIKey is MCIORKAJSBLQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N6O3S/c1-21(12-38(36)22(2,20(29)34-21)8-3-9-31-38)17-14(24)5-7-16(32-17)33-18(35)15-6-4-13(10-30-15)37-11-23(27,28)19(25)26/h4-7,10,19H,3,8-9,11-12H2,1-2H3,(H2,29,34)(H,32,33,35).

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

N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide has a molecular weight of 560.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is sourced from PubChem (CID 121329796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).