N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide

C21H17F5N6O4 — CID 90372802

About N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide

N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide (PubChem CID 90372802) has the molecular formula C21H17F5N6O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
• PubChem CID: 90372802
• Molecular Formula: C21H17F5N6O4
• Molecular Weight: 512.40 g/mol
• Exact Mass: 512.12
• IUPAC Name: N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
• SMILES: NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCc4ncco4)cn3)ccc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C21H17F5N6O4/c22-10-20(6-15(21(24,25)26)36-19(27)32-20)12-5-11(1-2-13(12)23)31-18(33)14-7-30-16(8-29-14)35-9-17-28-3-4-34-17/h1-5,7-8,15H,6,9-10H2,(H2,27,32)(H,31,33)/t15-,20+/m0/s1
• InChIKey: NMMJHDIUOMFUHW-MGPUTAFESA-N
• XLogP: 3.27
• TPSA: 137.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide (CID 90372802) is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide is NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCc4ncco4)cn3)ccc2F)C[C@@H](C(F)(F)F)O1.

What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?

The InChIKey is NMMJHDIUOMFUHW-MGPUTAFESA-N. The full InChI is InChI=1S/C21H17F5N6O4/c22-10-20(6-15(21(24,25)26)36-19(27)32-20)12-5-11(1-2-13(12)23)31-18(33)14-7-30-16(8-29-14)35-9-17-28-3-4-34-17/h1-5,7-8,15H,6,9-10H2,(H2,27,32)(H,31,33)/t15-,20+/m0/s1.

What are the key properties of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide?

N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide has a molecular weight of 512.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 90372802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).