N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C22H24F4N4O3S — CID 126488561

About N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 126488561) has the molecular formula C22H24F4N4O3S and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
• PubChem CID: 126488561
• Molecular Formula: C22H24F4N4O3S
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
• SMILES: COC[C@@]1(C)C[C@@](C)(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S1
• InChI: InChI=1S/C22H24F4N4O3S/c1-20(11-32-3)10-21(2,30-19(27)34-20)15-8-13(4-6-16(15)23)29-18(31)17-7-5-14(9-28-17)33-12-22(24,25)26/h4-9H,10-12H2,1-3H3,(H2,27,30)(H,29,31)/t20-,21+/m1/s1
• InChIKey: ZCJSHHVBHBXPNW-RTWAWAEBSA-N
• XLogP: 4.49
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 126488561) is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is COC[C@@]1(C)C[C@@](C)(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S1.

What is the InChIKey of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?

The InChIKey is ZCJSHHVBHBXPNW-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H24F4N4O3S/c1-20(11-32-3)10-21(2,30-19(27)34-20)15-8-13(4-6-16(15)23)29-18(31)17-7-5-14(9-28-17)33-12-22(24,25)26/h4-9H,10-12H2,1-3H3,(H2,27,30)(H,29,31)/t20-,21+/m1/s1.

What are the key properties of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 4.49, 7 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-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 126488561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).