N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C21H19F7N6O3S — CID 145015845

About N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 145015845) has the molecular formula C21H19F7N6O3S and a molecular weight of 568.48 g/mol. Its IUPAC name is N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
• PubChem CID: 145015845
• Molecular Formula: C21H19F7N6O3S
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.11
• IUPAC Name: N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
• SMILES: CC1SC(N)=NC(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)[C@@H]1N(C=O)CC(F)(F)F
• InChI: InChI=1S/C21H19F7N6O3S/c1-10-17(34(9-35)7-20(23,24)25)16(33-19(29)38-10)12-4-11(2-3-13(12)22)32-18(36)14-5-31-15(6-30-14)37-8-21(26,27)28/h2-6,9-10,16-17H,7-8H2,1H3,(H2,29,33)(H,32,36)/t10?,16?,17-/m1/s1
• InChIKey: HFYPEDBCJAQGTJ-LICNNDGESA-N
• XLogP: 3.69
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 145015845) is N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is CC1SC(N)=NC(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)[C@@H]1N(C=O)CC(F)(F)F.

What is the InChIKey of N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The InChIKey is HFYPEDBCJAQGTJ-LICNNDGESA-N. The full InChI is InChI=1S/C21H19F7N6O3S/c1-10-17(34(9-35)7-20(23,24)25)16(33-19(29)38-10)12-4-11(2-3-13(12)22)32-18(36)14-5-31-15(6-30-14)37-8-21(26,27)28/h2-6,9-10,16-17H,7-8H2,1H3,(H2,29,33)(H,32,36)/t10?,16?,17-/m1/s1.

What are the key properties of N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 568.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 145015845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).