N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide

C20H18F4N4O2S — CID 45278900

About N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide

N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide (PubChem CID 45278900) has the molecular formula C20H18F4N4O2S and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
• PubChem CID: 45278900
• Molecular Formula: C20H18F4N4O2S
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.11
• IUPAC Name: N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
• SMILES: NC1=N[C@@]2(c3cc(NC(=O)c4ccccn4)ccc3F)CO[C@@H](C(F)(F)F)C[C@H]2CS1
• InChI: InChI=1S/C20H18F4N4O2S/c21-14-5-4-12(27-17(29)15-3-1-2-6-26-15)8-13(14)19-10-30-16(20(22,23)24)7-11(19)9-31-18(25)28-19/h1-6,8,11,16H,7,9-10H2,(H2,25,28)(H,27,29)/t11-,16+,19-/m0/s1
• InChIKey: OXGVEZKJDWFRMC-MAAWUACBSA-N
• XLogP: 3.70
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide (CID 45278900) is N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)c4ccccn4)ccc3F)CO[C@@H](C(F)(F)F)C[C@H]2CS1.

What is the InChIKey of N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide?

The InChIKey is OXGVEZKJDWFRMC-MAAWUACBSA-N. The full InChI is InChI=1S/C20H18F4N4O2S/c21-14-5-4-12(27-17(29)15-3-1-2-6-26-15)8-13(14)19-10-30-16(20(22,23)24)7-11(19)9-31-18(25)28-19/h1-6,8,11,16H,7,9-10H2,(H2,25,28)(H,27,29)/t11-,16+,19-/m0/s1.

What are the key properties of N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide?

N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide is sourced from PubChem (CID 45278900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).