N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide

C31H42F3N5O3Sn — CID 90100500

About N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide (PubChem CID 90100500) has the molecular formula C31H42F3N5O3Sn and a molecular weight of 708.41 g/mol. Its IUPAC name is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide
• PubChem CID: 90100500
• Molecular Formula: C31H42F3N5O3Sn
• Molecular Weight: 708.41 g/mol
• Exact Mass: 709.23
• IUPAC Name: N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide
• SMILES: CCCC[Sn](C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1)(CCCC)CCCC
• InChI: InChI=1S/C19H15F3N5O3.3C4H9.Sn/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18;3*1-3-4-2;/h4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28);3*1,3-4H2,2H3;/t18-;;;;/m1..../s1
• InChIKey: LQCDQRXNPXWGRM-HHVPYRKWSA-N
• XLogP: 6.83
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.41
LogP ≤ 5	6.83
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-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide (CID 90100500) is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide is CCCC[Sn](C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1)(CCCC)CCCC.

What is the InChIKey of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide?

The InChIKey is LQCDQRXNPXWGRM-HHVPYRKWSA-N. The full InChI is InChI=1S/C19H15F3N5O3.3C4H9.Sn/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18;3*1-3-4-2;/h4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28);3*1,3-4H2,2H3;/t18-;;;;/m1..../s1.

What are the key properties of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide?

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide has a molecular weight of 708.41 g/mol, XLogP of 6.83, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 90100500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).