2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid

C46H53F4N9O9S2 — CID 157204717

About 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid

2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid (PubChem CID 157204717) has the molecular formula C46H53F4N9O9S2 and a molecular weight of 1016.11 g/mol. Its IUPAC name is 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid
• PubChem CID: 157204717
• Molecular Formula: C46H53F4N9O9S2
• Molecular Weight: 1016.11 g/mol
• Exact Mass: 1015.33
• IUPAC Name: 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid
• SMILES: CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ncc(C4CC4)cc3F)ccc2F)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.O=C(O)c1ncc(C2CC2)cc1F
• InChI: InChI=1S/C21H22F2N4O3S.C16H23FN4O4S.C9H8FNO2/c1-21(11-31(29,30)27(2)20(24)26-21)15-7-12(3-6-16(15)22)8-18(28)19-17(23)9-14(10-25-19)13-4-5-13;1-15(2,3)25-14(22)19-13-20-16(4,9-26(23,24)21(13)5)11-8-10(18)6-7-12(11)17;10-7-3-6(5-1-2-5)4-11-8(7)9(12)13/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H2,24,26);6-8H,9,18H2,1-5H3,(H,19,20,22);3-5H,1-2H2,(H,12,13)/t21-;16-;/m00./s1
• InChIKey: ARFHRSFVWJLMHP-DXBMHXTQSA-N
• XLogP: 6.04
• TPSA: 270.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.11
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid?

The IUPAC name of 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid (CID 157204717) is 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid.

What is the SMILES notation for 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid?

The canonical SMILES for 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid is CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ncc(C4CC4)cc3F)ccc2F)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.O=C(O)c1ncc(C2CC2)cc1F.

What is the InChIKey of 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid?

The InChIKey is ARFHRSFVWJLMHP-DXBMHXTQSA-N. The full InChI is InChI=1S/C21H22F2N4O3S.C16H23FN4O4S.C9H8FNO2/c1-21(11-31(29,30)27(2)20(24)26-21)15-7-12(3-6-16(15)22)8-18(28)19-17(23)9-14(10-25-19)13-4-5-13;1-15(2,3)25-14(22)19-13-20-16(4,9-26(23,24)21(13)5)11-8-10(18)6-7-12(11)17;10-7-3-6(5-1-2-5)4-11-8(7)9(12)13/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H2,24,26);6-8H,9,18H2,1-5H3,(H,19,20,22);3-5H,1-2H2,(H,12,13)/t21-;16-;/m00./s1.

What are the key properties of 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid?

2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid has a molecular weight of 1016.11 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 157204717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).