N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide

C20H17ClF3N5O3 — CID 71529373

About N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide

N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide (PubChem CID 71529373) has the molecular formula C20H17ClF3N5O3 and a molecular weight of 467.84 g/mol. Its IUPAC name is N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide
• PubChem CID: 71529373
• Molecular Formula: C20H17ClF3N5O3
• Molecular Weight: 467.84 g/mol
• Exact Mass: 467.10
• IUPAC Name: N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide
• SMILES: COCC#Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)n2)c(Cl)c1
• InChI: InChI=1S/C20H17ClF3N5O3/c1-19(20(23,24)10-32-18(25)29-19)16-13(22)5-6-14(27-16)28-17(30)15-12(21)8-11(9-26-15)4-3-7-31-2/h5-6,8-9H,7,10H2,1-2H3,(H2,25,29)(H,27,28,30)/t19-/m1/s1
• InChIKey: BMPSPTZUQDKEEP-LJQANCHMSA-N
• XLogP: 2.71
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.84
LogP ≤ 5	2.71
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-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide?

The IUPAC name of N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide (CID 71529373) is N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide?

The canonical SMILES for N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide is COCC#Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)n2)c(Cl)c1.

What is the InChIKey of N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide?

The InChIKey is BMPSPTZUQDKEEP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3/c1-19(20(23,24)10-32-18(25)29-19)16-13(22)5-6-14(27-16)28-17(30)15-12(21)8-11(9-26-15)4-3-7-31-2/h5-6,8-9H,7,10H2,1-2H3,(H2,25,29)(H,27,28,30)/t19-/m1/s1.

What are the key properties of N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide?

N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide has a molecular weight of 467.84 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide is sourced from PubChem (CID 71529373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).