N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide

C21H19F6N5O2S — CID 126488177

About N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide

N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (PubChem CID 126488177) has the molecular formula C21H19F6N5O2S and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• PubChem CID: 126488177
• Molecular Formula: C21H19F6N5O2S
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.12
• IUPAC Name: N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• SMILES: C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)cnc2F)N=C(N)S[C@@]2(CF)CC21
• InChI: InChI=1S/C21H19F6N5O2S/c1-19(14-5-20(14,8-22)35-18(28)32-19)12-4-10(6-30-15(12)23)31-16(33)13-3-2-11(7-29-13)34-9-21(26,27)17(24)25/h2-4,6-7,14,17H,5,8-9H2,1H3,(H2,28,32)(H,31,33)/t14?,19-,20-/m1/s1
• InChIKey: SRKSUJKSFAFNCL-LZVFCHHLSA-N
• XLogP: 4.15
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The IUPAC name of N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (CID 126488177) is N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)cnc2F)N=C(N)S[C@@]2(CF)CC21.

What is the InChIKey of N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The InChIKey is SRKSUJKSFAFNCL-LZVFCHHLSA-N. The full InChI is InChI=1S/C21H19F6N5O2S/c1-19(14-5-20(14,8-22)35-18(28)32-19)12-4-10(6-30-15(12)23)31-16(33)13-3-2-11(7-29-13)34-9-21(26,27)17(24)25/h2-4,6-7,14,17H,5,8-9H2,1H3,(H2,28,32)(H,31,33)/t14?,19-,20-/m1/s1.

What are the key properties of N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is sourced from PubChem (CID 126488177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).