N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide

C24H22F4N4O2S — CID 118866266

About N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide

N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide (PubChem CID 118866266) has the molecular formula C24H22F4N4O2S and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide
• PubChem CID: 118866266
• Molecular Formula: C24H22F4N4O2S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide
• SMILES: C#C[C@H](C)Oc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(F)F)C[C@@H]34)c2)c(C)c1
• InChI: InChI=1S/C24H22F4N4O2S/c1-5-12(3)34-14-6-11(2)19(30-10-14)20(33)31-13-7-15(18(26)16(25)8-13)23(4)17-9-24(17,21(27)28)35-22(29)32-23/h1,6-8,10,12,17,21H,9H2,2-4H3,(H2,29,32)(H,31,33)/t12-,17-,23+,24-/m0/s1
• InChIKey: SHQZFFSOIUGAQW-CQNRRSDSSA-N
• XLogP: 4.62
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide (CID 118866266) is N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide is C#C[C@H](C)Oc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(F)F)C[C@@H]34)c2)c(C)c1.

What is the InChIKey of N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide?

The InChIKey is SHQZFFSOIUGAQW-CQNRRSDSSA-N. The full InChI is InChI=1S/C24H22F4N4O2S/c1-5-12(3)34-14-6-11(2)19(30-10-14)20(33)31-13-7-15(18(26)16(25)8-13)23(4)17-9-24(17,21(27)28)35-22(29)32-23/h1,6-8,10,12,17,21H,9H2,2-4H3,(H2,29,32)(H,31,33)/t12-,17-,23+,24-/m0/s1.

What are the key properties of N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide?

N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 118866266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).