3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide

C20H22F5N7O3 — CID 70356059

About 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide

3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide (PubChem CID 70356059) has the molecular formula C20H22F5N7O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide
• PubChem CID: 70356059
• Molecular Formula: C20H22F5N7O3
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.17
• IUPAC Name: 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide
• SMILES: C[C@@]1(c2nc(NC(=O)c3ncc(OCCCF)nc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
• InChI: InChI=1S/C20H22F5N7O3/c1-18(9-35-19(2,17(27)32-18)20(23,24)25)14-10(22)4-5-11(29-14)30-16(33)13-15(26)31-12(8-28-13)34-7-3-6-21/h4-5,8H,3,6-7,9H2,1-2H3,(H2,26,31)(H2,27,32)(H,29,30,33)/t18-,19+/m0/s1
• InChIKey: JKHHBPZBBWGXHT-RBUKOAKNSA-N
• XLogP: 2.51
• TPSA: 150.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide (CID 70356059) is 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide is C[C@@]1(c2nc(NC(=O)c3ncc(OCCCF)nc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.

What is the InChIKey of 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide?

The InChIKey is JKHHBPZBBWGXHT-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22F5N7O3/c1-18(9-35-19(2,17(27)32-18)20(23,24)25)14-10(22)4-5-11(29-14)30-16(33)13-15(26)31-12(8-28-13)34-7-3-6-21/h4-5,8H,3,6-7,9H2,1-2H3,(H2,26,31)(H2,27,32)(H,29,30,33)/t18-,19+/m0/s1.

What are the key properties of 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide?

3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide has a molecular weight of 503.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(3-fluoropropoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 70356059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).