N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C20H18F5N5O4S — CID 71468771

About N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 71468771) has the molecular formula C20H18F5N5O4S and a molecular weight of 519.45 g/mol. Its IUPAC name is N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 71468771
• Molecular Formula: C20H18F5N5O4S
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.10
• IUPAC Name: N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN1C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)CO[C@H](CF)[C@H]2S1(=O)=O
• InChI: InChI=1S/C20H18F5N5O4S/c1-30-18(26)29-19(9-34-15(7-21)16(19)35(30,32)33)12-6-11(3-4-13(12)22)28-17(31)14-5-2-10(8-27-14)20(23,24)25/h2-6,8,15-16H,7,9H2,1H3,(H2,26,29)(H,28,31)/t15-,16-,19-/m1/s1
• InChIKey: IEMBMCZROBUPJG-GPMSIDNRSA-N
• XLogP: 2.01
• TPSA: 126.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 71468771) is N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CN1C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)CO[C@H](CF)[C@H]2S1(=O)=O.

What is the InChIKey of N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is IEMBMCZROBUPJG-GPMSIDNRSA-N. The full InChI is InChI=1S/C20H18F5N5O4S/c1-30-18(26)29-19(9-34-15(7-21)16(19)35(30,32)33)12-6-11(3-4-13(12)22)28-17(31)14-5-2-10(8-27-14)20(23,24)25/h2-6,8,15-16H,7,9H2,1H3,(H2,26,29)(H,28,31)/t15-,16-,19-/m1/s1.

What are the key properties of N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?

N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 519.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 71468771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).