N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide

C23H23F4N5O2S — CID 126487743

About N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide

N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide (PubChem CID 126487743) has the molecular formula C23H23F4N5O2S and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide
• PubChem CID: 126487743
• Molecular Formula: C23H23F4N5O2S
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.15
• IUPAC Name: N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide
• SMILES: C#C[C@H](C)Oc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@](C)(C(F)F)SC(N)=N3)c2)c(C)n1
• InChI: InChI=1S/C23H23F4N5O2S/c1-6-11(2)34-16-9-29-18(12(3)30-16)19(33)31-13-7-14(17(25)15(24)8-13)22(4)10-23(5,20(26)27)35-21(28)32-22/h1,7-9,11,20H,10H2,2-5H3,(H2,28,32)(H,31,33)/t11-,22-,23+/m0/s1
• InChIKey: CRTGDPWZCYJWQV-MFJUMASVSA-N
• XLogP: 4.41
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide (CID 126487743) is N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide is C#C[C@H](C)Oc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@](C)(C(F)F)SC(N)=N3)c2)c(C)n1.

What is the InChIKey of N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide?

The InChIKey is CRTGDPWZCYJWQV-MFJUMASVSA-N. The full InChI is InChI=1S/C23H23F4N5O2S/c1-6-11(2)34-16-9-29-18(12(3)30-16)19(33)31-13-7-14(17(25)15(24)8-13)22(4)10-23(5,20(26)27)35-21(28)32-22/h1,7-9,11,20H,10H2,2-5H3,(H2,28,32)(H,31,33)/t11-,22-,23+/m0/s1.

What are the key properties of N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide?

N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 126487743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).