N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide

C17H15ClF3N5O3S — CID 88594219

About N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 88594219) has the molecular formula C17H15ClF3N5O3S and a molecular weight of 461.85 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide
• PubChem CID: 88594219
• Molecular Formula: C17H15ClF3N5O3S
• Molecular Weight: 461.85 g/mol
• Exact Mass: 461.05
• IUPAC Name: N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide
• SMILES: CN1C(N)=N[C@](C)(c2c(F)c(F)cc(NC(=O)c3ccc(Cl)cn3)c2F)CS1(=O)=O
• InChI: InChI=1S/C17H15ClF3N5O3S/c1-17(7-30(28,29)26(2)16(22)25-17)12-13(20)9(19)5-11(14(12)21)24-15(27)10-4-3-8(18)6-23-10/h3-6H,7H2,1-2H3,(H2,22,25)(H,24,27)/t17-/m0/s1
• InChIKey: MFEMLJBQVXODLA-KRWDZBQOSA-N
• XLogP: 2.21
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.85
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide?

The IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide (CID 88594219) is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide?

The canonical SMILES for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide is CN1C(N)=N[C@](C)(c2c(F)c(F)cc(NC(=O)c3ccc(Cl)cn3)c2F)CS1(=O)=O.

What is the InChIKey of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide?

The InChIKey is MFEMLJBQVXODLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15ClF3N5O3S/c1-17(7-30(28,29)26(2)16(22)25-17)12-13(20)9(19)5-11(14(12)21)24-15(27)10-4-3-8(18)6-23-10/h3-6H,7H2,1-2H3,(H2,22,25)(H,24,27)/t17-/m0/s1.

What are the key properties of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide?

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 461.85 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 88594219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).