N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C19H19F2N5O4S — CID 137356208

About N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 137356208) has the molecular formula C19H19F2N5O4S and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 137356208
• Molecular Formula: C19H19F2N5O4S
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.11
• IUPAC Name: N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
• SMILES: CN1C(N)=NC2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CC(=O)CC2S1(O)O
• InChI: InChI=1S/C19H19F2N5O4S/c1-26-18(22)25-19(8-12(27)7-16(19)31(26,29)30)13-6-11(3-4-14(13)21)24-17(28)15-5-2-10(20)9-23-15/h2-6,9,16,29-30H,7-8H2,1H3,(H2,22,25)(H,24,28)
• InChIKey: NPUAHPDVHLTDEP-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 141.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 137356208) is N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is CN1C(N)=NC2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CC(=O)CC2S1(O)O.

What is the InChIKey of N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is NPUAHPDVHLTDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O4S/c1-26-18(22)25-19(8-12(27)7-16(19)31(26,29)30)13-6-11(3-4-14(13)21)24-17(28)15-5-2-10(20)9-23-15/h2-6,9,16,29-30H,7-8H2,1H3,(H2,22,25)(H,24,28).

What are the key properties of N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?

N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 137356208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).