N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid

C22H20F3N5O4S — CID 162090336

About N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid

N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid (PubChem CID 162090336) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid
• PubChem CID: 162090336
• Molecular Formula: C22H20F3N5O4S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid
• SMILES: C[C@]1(c2cccc(NC(=O)c3ccc(-c4nccs4)cn3)c2F)N=C(N)COCC1(F)F.O=CO
• InChI: InChI=1S/C21H18F3N5O2S.CH2O2/c1-20(21(23,24)11-31-10-16(25)29-20)13-3-2-4-14(17(13)22)28-18(30)15-6-5-12(9-27-15)19-26-7-8-32-19;2-1-3/h2-9H,10-11H2,1H3,(H2,25,29)(H,28,30);1H,(H,2,3)/t20-;/m1./s1
• InChIKey: ZDNDTLVXRRCYRO-VEIFNGETSA-N
• XLogP: 3.54
• TPSA: 139.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid?

The IUPAC name of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid (CID 162090336) is N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid.

What is the SMILES notation for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid?

The canonical SMILES for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid is C[C@]1(c2cccc(NC(=O)c3ccc(-c4nccs4)cn3)c2F)N=C(N)COCC1(F)F.O=CO.

What is the InChIKey of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid?

The InChIKey is ZDNDTLVXRRCYRO-VEIFNGETSA-N. The full InChI is InChI=1S/C21H18F3N5O2S.CH2O2/c1-20(21(23,24)11-31-10-16(25)29-20)13-3-2-4-14(17(13)22)28-18(30)15-6-5-12(9-27-15)19-26-7-8-32-19;2-1-3/h2-9H,10-11H2,1H3,(H2,25,29)(H,28,30);1H,(H,2,3)/t20-;/m1./s1.

What are the key properties of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid?

N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid has a molecular weight of 507.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-2-fluorophenyl]-5-(1,3-thiazol-2-yl)pyridine-2-carboxamide;formic acid is sourced from PubChem (CID 162090336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).