N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide

C18H16ClF3N4OS — CID 130435270

About N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 130435270) has the molecular formula C18H16ClF3N4OS and a molecular weight of 428.87 g/mol. Its IUPAC name is N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
• PubChem CID: 130435270
• Molecular Formula: C18H16ClF3N4OS
• Molecular Weight: 428.87 g/mol
• Exact Mass: 428.07
• IUPAC Name: N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
• SMILES: C[C@@H]1C[C@@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S1
• InChI: InChI=1S/C18H16ClF3N4OS/c1-9-6-18(8-20,26-17(23)28-9)12-4-11(5-13(21)15(12)22)25-16(27)14-3-2-10(19)7-24-14/h2-5,7,9H,6,8H2,1H3,(H2,23,26)(H,25,27)/t9-,18-/m1/s1
• InChIKey: XYAKKOXTWLDOIN-DYBLOJMWSA-N
• XLogP: 4.27
• TPSA: 80.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.87
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide (CID 130435270) is N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide is C[C@@H]1C[C@@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S1.

What is the InChIKey of N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide?

The InChIKey is XYAKKOXTWLDOIN-DYBLOJMWSA-N. The full InChI is InChI=1S/C18H16ClF3N4OS/c1-9-6-18(8-20,26-17(23)28-9)12-4-11(5-13(21)15(12)22)25-16(27)14-3-2-10(19)7-24-14/h2-5,7,9H,6,8H2,1H3,(H2,23,26)(H,25,27)/t9-,18-/m1/s1.

What are the key properties of N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide?

N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 428.87 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 130435270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).